Supplementary Figures Supplementary Figure 1. ATR-IR spectra of 2 (top) and 2D (bottom).
|
|
|
- Sarah Flynn
- 5 years ago
- Views:
Transcription
1 Supplementary Figures Supplementary Figure 1. ATR-IR spectra of 2 (top) and 2D (bottom). Supplementary Figure 2. ATR-IR spectra of 3 (top) and 3D (bottom). 1
2 Supplementary Figure 3. ATR-IR spectra of 5 (top) and 5D (bottom). Supplementary Figure 4. NBO representation of the Th-As σ-bond in 2. 2
3 Supplementary Figure 5. NBO representation of the Th-As π -bond (left), NBO representation of the Th-As σ -bond (right) in 3. Supplementary Figure 6. NBO representation of the Th-As π -bonding interaction (left), NBO representation of the Th-As σ -bonding interaction (right) in 5. Supplementary Figure 7. Frontier orbitals of 6-. Left to right: NBO representation of one of the Th-As π -bonding interactions, NBO representation of the other Th-As π -bonding interaction, NBO representation of the Th-As σ -bonding interaction in 6. 3
4 Supplementary Tables Supplementary Table 1. Final Coordinates and Single Point Energy of 2 After Geometry Optimisation 1.C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H
5 46.H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
6 98.H H H H H H H H H H H H H As N N N N Si Si Si Th Energy: ev Supplementary Table 2. Final Coordinates and Single Point Energy of 3 After Geometry Optimisation 1.C C C C C C C C C C C C C C C C C C C C C C
7 23.C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
8 75.H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
9 127.H H H H H H H H H H H H H As K N N N N O O O O O Si Si Si Th Energy: ev Supplementary Table 3. Final Coordinates and Single Point Energy of 5 After Geometry Optimisation 1.C C C C C C C C C C C C C C C C
10 17.C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H
11 69.H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
12 121.H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
13 173.H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H As N N N N N N
14 225.N N Si Si Si Si Si Si Th Th Energy: ev Supplementary Table 4. Final Coordinates and Single Point Energy of 6 - After Geometry Optimisation 1.C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C
15 35.C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H
16 87.H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
17 139.H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
18 191.H H H H H H H H H H H H H H H H H H H H H H H H H H As N N N N N N N N Si Si Si Si Si Si Th Th Energy: ev 18
19 Supplementary Methods General Experimental Details All manipulations were carried out using standard Schlenk techniques, or an MBraun UniLab glovebox, under an atmosphere of dry nitrogen. Solvents were dried by passage through activated alumina towers and degassed before use. All solvents were stored over potassium mirrors except for ethers, which were stored over activated 4 Å sieves. Deuterated solvent was distilled from potassium, degassed by three freeze-pump-thaw cycles and stored under nitrogen. The compounds [Th(Tren TIPS )(DME)][BPh 4 ] (1), [Th{N(CH 2 CH 2 NSiPr i 3) 2 (CH 2 CH 2 NSiPr i 2C[H]MeCH 2 )}] (4), benzyl potassium, and KAsH 2 were prepared as described previously crown-5 ether was dissolved in ether, stored over activated 4 Å sieves for 18 hours, then decanted and solvent removed in vacuo prior to use. 1 H, 13 C{ 1 H}, and 29 Si NMR spectra were recorded on a Bruker 400 spectrometer operating at 400.1, 100.6, and 79.5 MHz, respectively; chemical shifts are quoted in ppm and are relative to TMS ( 1 H, 13 C. 29 Si). FTIR spectra were recorded on a Bruker Alpha spectrometer with Platinum-ATR module. Elemental microanalyses were carried out by Mr Martin Jennings and Mrs Anne Davies at The University of Manchester School of Chemistry Microanalysis service. Crystal structures are deposited with the Cambridge Structural Database, CCDC numbers General Computational Details Restricted geometry optimisations were performed for the full models of 2, 3, and 5 and the full anion component of 6 (6 - ) using coordinates derived from the X-ray crystal structures. No constraints were imposed on the structures during the geometry optimisations. The calculations were performed using the Amsterdam Density Functional (ADF) suite version ,6 The DFT geometry optimisations employed Slater type orbital (STO) triple-ζ-plus polarisation all-electron 19
20 basis sets (from the ZORA/TZP database of the ADF suite). Scalar relativistic approaches were used within the ZORA Hamiltonian for the inclusion of relativistic effects and the local density approximation (LDA) with the correlation potential due to Vosko et al 7 was used in all of the calculations. Gradient corrections were performed using the functionals of Becke 8 and Perdew. 9 MOLEKEL 10 was used to prepare the three-dimensional plots of the electron density. Natural Bond Order (NBO) analyses were carried out with NBO The Atoms in Molecules analysis 12,13 was carried out with Xaim Supplementary References 1. Wildman, E. P., Balázs, G., Wooles, A. J., Scheer, M. & Liddle, S. T. Thorium-Phosphorus Triamidoamine Complexes Containing Th-P Single- and Multiple-Bond Interactions. Nat. Commun. 7:12884 (2016). 2. Gardner, B. M. et al. The role of 5f-orbital participation in unexpected inversion of the σ- bond metathesis reactivity trend of triamidoamine thorium(iv) and uranium(iv) alkyls. Chem. Sci. 5, (2014). 3. Bailey, P. J. et al. The first structural characterisation of a group 2 metal alkylperoxide complex: comments on the cleavage of dioxygen by magnesium alkyl complexes. Chem. Eur. J. 9, (2003). 4. Adapted from Johnson, W. C. & Pechukas, A. Hydrogen compounds of arsenic. II. Sodium and potassium dihydrogen arsenides. J. Am. Chem. Soc. 59, (1937). 5. Fonseca-Guerra, C., Snijders, J. G., Velde, G. Te & Baerends, E. J. Towards an order-n DFT method. Theor. Chem. Acc. 99, (1998). 6. Velde, G. et al. Chemistry with ADF. J. Comput. Chem. 22, (2001). 7. Vosko, S. H., Wilk, L. & Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis. Can. J. Phys. 58, (1980). 20
21 8. Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38, (1988). 9. Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys. Rev. B 33, (1986). 10. Portmann, S. & Luthi, H. P. MOLEKEL: An interactive molecular graphics tool. Chimia 54, (2000). 11. NBO 5.0: Glendening, E. D., Badenhoop, J. K., Reed, A. E., Carpenter, J. E., Bohmann, J. A., Morales, C. M., Weinhold F. Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001; Bader, R. F. W. Atoms in Molecules: A Quantum Theory, Oxford University Press, New York, Bader, R. F. W. A bond path: A universal indicator of bonded interactions. J. Phys. Chem. A 102, (1998)
SUPPLEMENTARY INFORMATION
DOI: 10.1038/NCHEM.2279 Triamidoamine uranium(iv) arsenic complexes containing one-, two- and threefold U As bonding interactions Benedict M. Gardner, 1 Gábor Balázs, 2 Manfred Scheer, 2, * Floriana Tuna,
Supporting Information
Supporting Information Wiley-VCH 2007 69451 Weinheim, Germany An Alkylidyne Analogue of Tebbe s Reagent. Trapping Reactions of a Titanium Neopentylidyne by incomplete and Complete 1,2 Additions B. C. Bailey,
Supporting Information
Supporting Information Tris(2-dimethylaminoethyl)amine: A simple new tripodal polyamine ligand for Group 1 metals David M. Cousins, Matthew G. Davidson,* Catherine J. Frankis, Daniel García-Vivó and Mary
Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry Supporting Information for
Supporting Information for Structural Characterisation and Elucidation of the Electronic Structure of the Mononuclear Pt(III) Complex [Pt([9]aneS 3 ) 2 ] 3+ ([9]aneS 3 = 1,4,7-trithiacyclononane) Emma
Supporting Information
Supporting Information Synthesis of 1,2,3-tripnictolide anions by reaction of group 15 Zintl ions with acetylene. Isolation of [E 3 C 2 H 2 ] (E = P, As) and preliminary reactivity studies. Robert S. P.
Simple Solution-Phase Syntheses of Tetrahalodiboranes(4) and their Labile Dimethylsulfide Adducts
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2017 Supporting Information for: Simple Solution-Phase Syntheses of Tetrahalodiboranes(4) and their
Density Functional Theory (DFT) modelling of C60 and
ISPUB.COM The Internet Journal of Nanotechnology Volume 3 Number 1 Density Functional Theory (DFT) modelling of C60 and N@C60 N Kuganathan Citation N Kuganathan. Density Functional Theory (DFT) modelling
Stoichiometric Reductions of Alkyl-Substituted Ketones and Aldehydes to Borinic Esters Lauren E. Longobardi, Connie Tang, and Douglas W.
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2014 Supplementary Data for: Stoichiometric Reductions of Alkyl-Substituted Ketones and Aldehydes
Zero-field slow magnetic relaxation in a uranium(iii) complex with a radical ligand
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 Supporting Information for: Zero-field slow magnetic relaxation in a uranium(iii) complex with
Synthesis of Vinyl Germylenes
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 Supporting Material for Synthesis of Vinyl Germylenes Małgorzata Walewska, Judith Baumgartner,*
SUPPORTING INFORMATION
SUPPORTING INFORMATION Table of Contents S1 1. General materials and methods S2 2. Syntheses of {Pd 84 } and {Pd 17 } S3-S4 3. MS studies of {Pd 84 }, {Pd 17 } and the two-component reactions S5-S6 4.
Electronic Supplementary Material (ESI) for Chemical Communications This journal is The Royal Society of Chemistry 2013
Electronic Supplementary Information (ESI) available: Experimental Materials and syntheses ReS 2 and MoS 2 were prepared from Re and Mo annealed in H 2 atmosphere and commercially available sulfur powder,
WANG Bingwu, XU Guangxian & CHEN Zhida
Science in China Ser. B Chemistry 2004 Vol.47 No.2 91 97 91 Study on the covalence of Cu and chemical bonding in an inorganic fullerene-like molecule, [CuCl] 20 [Cp*FeP 5 ] 12 [Cu-(CH 3 CN) 2 Cl ] 5, by
Supporting Information for
Supporting Information for Deuteration of boranes: catalysed versus non-catalysed processes David J. Nelson, Jonathan B. Egbert and Steven P. Nolan* EaStCHEM, School of Chemistry, University of St. Andrews,
Catalytic hydrogenation of liquid alkenes with a silica grafted hydride. pincer iridium(iii) complex: Support for a heterogeneous mechanism
Electronic Supplementary Material (ESI) for Catalysis Science & Technology. This journal is The Royal Society of Chemistry 215 Electronic Supplementary Information for Catalysis Science & Technology Catalytic
Complex Promoted by Electron-Deficient Alkenes. Brian V. Popp and Shannon S. Stahl*
Oxidatively-Induced Reductive Elimination of Dioxygen from an η 2 -Peroxopalladium(II) Complex Promoted by Electron-Deficient Alkenes Brian V. Popp and Shannon S. Stahl* Department of Chemistry, University
Phosphirenium-Borate Zwitterion: Formation in the 1,1-Carboboration Reaction of Phosphinylalkynes. Supporting Information
Phosphirenium-Borate Zwitterion: Formation in the 1,1-Carboboration Reaction of Phosphinylalkynes Olga Ekkert, Gerald Kehr, Roland Fröhlich and Gerhard Erker Supporting Information Experimental Section
Supporting information for: Simulating Ensemble-Averaged. Surface-Enhanced Raman Scattering
Supporting information for: Simulating Ensemble-Averaged Surface-Enhanced Raman Scattering Dhabih V. Chulhai, Xing Chen, and Lasse Jensen Department of Chemistry, The Pennsylvania State University, 104
Photochemical studies of (η 5 -C 5 H 5 )Ru(PPh 3 ) 2 Cl and (η 5 -C 5 H 5 )Ru(PPh 3 ) 2 Me: formation of Si-H and C-H bond activation products.
Photochemical studies of (η 5 -C 5 H 5 )( ) 2 Cl and (η 5 -C 5 H 5 )( ) 2 : formation of Si-nd C-ond activation products. Johnathan L. Clark and Simon B. Duckett* 1. Experimental Materials. The deuterated
Supporting Information
Supporting Information tert-butylzinc Hydroxide as Efficient Predesigned Precursor of ZnO Nanoparticles Wojciech Bury, Elżbieta Krajewska, Michał Dutkiewicz, Kamil Sokołowski, Iwona Justyniak, Zbigniew
Supporting Online Material for
www.sciencemag.org/cgi/content/full/323/5913/492/dc1 Supporting Online Material for Complementary Active Sites Cause Size-Selective Reactivity of Aluminum Cluster Anions with Water Patrick J. Roach, W.
Anion recognition in water by a rotaxane containing a secondary rim functionalised cyclodextrin stoppered axle
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2015 Supplementary Information: Anion recognition in water by a rotaxane containing a secondary rim
Supporting Information for
Supporting Information for Nickel(I)-mediated transformations of carbon dioxide in closed synthetic cycles: reductive cleavage and coupling of CO 2 generating Ni I CO, Ni II CO 3 and Ni II C 2 O 4 Ni II
The new diphosphanylphosphido complexes of Tungsten(VI) and Molybdenum(VI). Their synthesis, structures and properties. SUPPLEMENTARY MATERIALS
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2018 The new diphosphanylphosphido complexes of Tungsten(VI) and Molybdenum(VI). Their synthesis,
Supporting Information
Supporting Information Wiley-VCH 2008 69451 Weinheim, Germany Facile Heterolytic H 2 Activation by Amines and B(C 6 F 5 ) 3 Victor Sumerin, Felix Schulz, Martin Nieger, Markku Leskelä, Timo Repo,* and
Pericyclic Rearrangements of N-Heterocyclic Carbenes of Indazole to Substituted 9-Aminoacridines
Pericyclic Rearrangements of N-Heterocyclic Carbenes of Indazole to Substituted 9-Aminoacridines Zong Guan, Sascha Wiechmann, Martin Drafz, Eike Hübner, and Andreas Schmidt* Clausthal University of Technology,
1. Supplementary Figures. 1.1 Reaction profile Supplementary Figure 1. Reaction profile for nitrile hydrogenation (kcal/mol).
1. Supplementary Figures 1.1 Reaction profile 20 15 10 5 0-5 -10-15 -20 Supplementary Figure 1. Reaction profile for nitrile hydrogenation (kcal/mol). 1.2 IR spectra Supplementary Figure 2. ATR-FTIR measurement:
Frustrated Lewis Pairs in Ionic Liquids and Molecular Solvents - Neutron Scattering and NMR Study of Encounter Complexes
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2018 Frustrated Lewis Pairs in Ionic Liquids and Molecular Solvents - Neutron Scattering and NMR Study
Supporting Information. for. Angew. Chem. Int. Ed. Z Wiley-VCH 2003
Supporting Information for Angew. Chem. Int. Ed. Z52710 Wiley-VCH 2003 69451 Weinheim, Germany Anionic amido- N-heterocyclic carbenes; synthesis of covalently tethered lanthanide carbene complexes Polly
Metal-free electrocatalytic hydrogen oxidation using frustrated Lewis pairs and carbon-based Lewis acids
Electronic Supplementary Material (ESI) for Chemical Science. This journal is The Royal Society of Chemistry 2016 Supplementary Information Metal-free electrocatalytic hydrogen oxidation using frustrated
Carbon monoxide and carbon dioxide insertion chemistry of f-block N-heterocyclic carbene complexes. Experimental details and characterising data
Carbon monoxide and carbon dioxide insertion chemistry of f-block N-heterocyclic carbene complexes Polly L. Arnold,* a Zoe R. Turner, a,b Ian J. Casely, a,c Ronan Bellabarba, c and Robert P. Tooze c Experimental
Supporting Information
Supporting Information The Journal of Physical Chemistry A Determination of Binding Strengths of a Host-Guest Complex Using Resonance Raman Scattering Edward H. Witlicki, Stinne W. Hansen, Martin Christensen,
Supporting Information
Supporting Information Wiley-VCH 2008 69451 Weinheim, Germany Supporting Information Unmasking Representative Structures of TMP-Active Hauser and Turbo Hauser Bases Pablo García-Álvarez, David V. Graham,
- Supplementary Information Appendix - Homologation and Functionalization of Carbon Monoxide by a Recyclable Uranium Complex
- Supplementary Information Appendix - Homologation and Functionalization of Carbon Monoxide by a Recyclable Uranium Complex Benedict M. Gardner, John C. Stewart, Adrienne L. Davis, Jonathan McMaster,
Anisotropic valence\core x-ray fluorescence from a Rh en 3 Mn N CN 5 "H 2 O single crystal: Experimental results and density functional calculations
JOURNAL OF CHEMICAL PHYSICS VOLUME 116, NUMBER 5 1 FEBRUARY 2002 Anisotropic valence\core x-ray fluorescence from a Rh en 3 Mn N CN 5 "H 2 O single crystal: Experimental results and density functional
Heterolytic dihydrogen activation by B(C 6 F 5 ) 3 and carbonyl compounds
Heterolytic dihydrogen activation by B(C 6 5 ) 3 and carbonyl compounds Markus Lindqvist, Nina Sarnela, Victor Sumerin, Konstantin Chernichenko, Markku Leskelä and Timo Repo* epartment of Chemistry, Laboratory
Efficient Magnesium Catalysts for the Copolymerization of Epoxides and CO 2 ; Using Water to Synthesize Polycarbonate Polyols
Supporting Information for Efficient Magnesium Catalysts for the Copolymerization of Epoxides and CO 2 ; Using Water to Synthesize Polycarbonate Polyols Michael R. Kember, Charlotte K. Williams* Department
Supplementary Figure 1 IR Spectroscopy. 1Cu 1Ni Supplementary Figure 2 UV/Vis Spectroscopy. 1Cu 1Ni
Supplementary Figure 1 IR Spectroscopy. IR spectra of 1Cu and 1Ni as well as of the starting compounds, recorded as KBr-pellets on a Bruker Alpha FTIR spectrometer. Supplementary Figure 2 UV/Vis Spectroscopy.
SUPPLEMENTARY INFORMATION
SUPPLEMENTARY INFORMATION Isolation of a radical dianion of nitrogen oxide, (NO) 2- William J. Evans 1 *, Ming Fang 1, Jefferson E. Bates 1, Filipp Furche 1, Joseph W. Ziller 1, Matthew D. Kiesz 2 and
Targeting an Achilles Heel in Olefin Metathesis: A Strategy for High-Yield Synthesis of Second-Generation Grubbs Methylidene Catalysts
Supplementary Information for: Targeting an Achilles Heel in Olefin Metathesis: A Strategy for High-Yield Synthesis of Second-Generation Grubbs Methylidene Catalysts Justin A.M. Lummiss, a Nicholas J.
Supplementary information
Supplementary information Dinitrogen leavage and Functionalization by arbon Monoxide Promoted by a Hafnium omplex Donald J. Knobloch, Emil Lobkovsky, Paul J. hirik* Department of hemistry and hemical Biology,
Supporting Information
Supporting Information Manuscript Title: Synthesis of Semibullvalene Derivatives via Co 2 (CO) 8 -Mediated Cyclodimerization of 1,4-Dilithio-1,3-butadienes Corresponding Author: Zhenfeng Xi Affiliations:
Supporting Information
Supporting Information Wiley-VCH 2012 69451 Weinheim, Germany Substitution of Two Fluorine Atoms in a Trifluoromethyl Group: Regioselective Synthesis of 3-Fluoropyrazoles** Kohei Fuchibe, Masaki Takahashi,
Supporting Information
Supporting Information Smieja et al. 10.1073/pnas.1119863109 SI Text General Considerations. Complex 1 was synthesized by previously reported methods (1). X-ray quality crystals of 1 were grown from the
Solution Behavior and Structural Properties of Cu(I) Complexes Featuring m-terphenyl Isocyanides
Supporting Information for the Paper Entitled: Solution Behavior and Structural Properties of Cu(I) Complexes Featuring m-terphenyl Isocyanides Brian J. Fox, Queena Y. Sun, Antonio G. DiPasquale, Alexander
SUPPLEMENTARY INFORMATION
S1 # Supplementary Material (ESI) for Dalton Transaction # This journal is The Royal Society of Chemistry 2007 SUPPLEMENTARY INFORMATION Stable Lewis acid chelate of a bis(imido) tungsten compound and
Supporting Information
Supporting Information A Diiron Amido-Imido Complex [(Cp*Fe) 2 (µ 2 -NHPh)(µ 2 -NPh)]: Synthesis and a Net Hydrogen Atom Abstraction Reaction to Form a Bis(imido) Complex Shin Takemoto, Shin-ichiro Ogura,
David L. Davies,*, 1 Charles E. Ellul, 1 Stuart A. Macgregor,*, 2 Claire L. McMullin 2 and Kuldip Singh. 1. Table of contents. General information
Experimental Supporting Information for Experimental and DFT Studies Explain Solvent Control of C-H Activation and Product Selectivity in the Rh(III)-Catalyzed Formation of eutral and Cationic Heterocycles
Coordination Behaviour of Calcocene and its Use as a Synthon for Heteroleptic Organocalcium Compounds
Supporting Information Coordination Behaviour of Calcocene and its Use as a Synthon for Heteroleptic Organocalcium Compounds Reinald Fischer, Jens Langer, Sven Krieck, Helmar Görls, Matthias Westerhausen*
Supporting Information
Supporting Information Wiley-VCH 2007 69451 Weinheim, Germany Carbene Activation of P 4 and Subsequent Derivatization Jason D. Masuda, Wolfgang W. Schoeller, Bruno Donnadieu, and Guy Bertrand * [*] Dr.
SUPPLEMENTARY INFORMATION
SUPPLEMENTARY INFORMATION Cleave and Capture Chemistry: Synergic Fragmentation of THF Robert E. Mulvey 1*, Victoria L. Blair 1, William Clegg 2, Alan R. Kennedy 1, Jan Klett 1, Luca Russo 2 1 WestCHEM,
Electronic Supplementary Information
Electronic Supplementary Information Early-Late Heterobimetallic Rh-Ti and Rh-Zr Complexes via Addition of Early Metal Chlorides to Mono- and Divalent Rhodium Dan A. Smith and Oleg V. Ozerov* Department
Anion binding vs. sulfonamide deprotonation in functionalised ureas
S Anion binding vs. sulfonamide deprotonation in functionalised ureas Claudia Caltagirone, Gareth W. Bates, Philip A. Gale* and Mark E. Light Supplementary information Experimental Section General remarks:
Hafnium(II) Complexes with Cyclic (Alkyl)(amino)carbene Ligation
Supporting Information For Hafnium(II) Complexes with Cyclic (Alkyl)(amino)carbene Ligation Qing Liu, Qi Chen, Xuebing Leng, Qing-Hai Deng,,* and Liang Deng, * The Education Ministry Key Lab of Resource
Supporting Information
Supporting Information The Heptacyanotungstate(IV) Anion: A New 5 d Transition-Metal Member of the Rare Heptacyanometallate Family of Anions Francisco J. Birk, Dawid Pinkowicz, and Kim R. Dunbar* anie_201602949_sm_miscellaneous_information.pdf
Monooxygenation of an appended phenol in a model system of tyrosinase: Implications on the enzymatic reaction mechanism*
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Supporting Information for Monooxygenation of an appended phenol in a model system of
SUPPLEMENTARY INFORMATION
Calculations predict a stable molecular crystal of N 8 : Barak Hirshberg a, R. Benny Gerber a,b, and Anna I. Krylov c a Institute of Chemistry and The Fritz Haber Center for Molecular Dynamics, The Hebrew
SUPPORTING INFORMATION. Carbon Sulfur Bond Cleavage and Hydrodesulfurization of Thiophenes by Tungsten
SUPPORTING INFORMATION Carbon Sulfur Bond Cleavage and Hydrodesulfurization of Thiophenes by Tungsten Aaron Sattler and Gerard Parkin,* Department of Chemistry, Columbia University, New York, New York
Supporting Information. for. Angew. Chem. Int. Ed Wiley-VCH 2004
Supporting Information for Angew. Chem. Int. Ed. 246736 Wiley-VCH 24 69451 Weinheim, Germany 1 Challenges in Engineering Spin Crossover. Structures and Magnetic Properties of six Alcohol Solvates of Iron(II)
Supporting Information. for. Angew. Chem. Int. Ed. Z Wiley-VCH 2003
Supporting Information for Angew. Chem. Int. Ed. Z52177 Wiley-VCH 2003 69451 Weinheim, Germany A pair of remarkably stable mononuclear chromium(iii) and chromium(iv) hydrides Alexander C. Filippou,* Sven
Supplementary Information. Solvent-Dependent Conductance Decay Constants in Single Cluster. Junctions
Electronic Supplementary Material (ESI) for Chemical Science. This journal is The Royal Society of Chemistry 2016 Supplementary Information Solvent-Dependent Conductance Decay Constants in Single Cluster
Cu(I)-MOF: naked-eye colorimetric sensor for humidity and. formaldehyde in single-crystal-to-single-crystal fashion
Supporting Information for Cu(I)-MOF: naked-eye colorimetric sensor for humidity and formaldehyde in single-crystal-to-single-crystal fashion Yang Yu, Xiao-Meng Zhang, Jian-Ping Ma, Qi-Kui Liu, Peng Wang,
Effects of Steric Interactions on the Relativistic Spin-Orbit. Tensors of Di-haloethenes
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 SUPPORTING INFORMATION: Effects of Steric Interactions on the Relativistic Spin-Orbit
Prabhat Gautam, Bhausaheb Dhokale, Shaikh M. Mobin and Rajneesh Misra*
Supporting Information Ferrocenyl BODIPYs: Synthesis, Structure and Properties Prabhat Gautam, Bhausaheb Dhokale, Shaikh M. Mobin and Rajneesh Misra* Department of Chemistry, Indian Institute of Technology
SUPPORTING INFORMATION
SUPPORTING INFORMATION Cis-Selective Ring-Opening Metathesis Polymerization with Ruthenium Catalysts Benjamin K. Keitz, Alexey Fedorov, Robert H. Grubbs* Arnold and Mabel Beckman Laboratories of Chemical
Supporting Information
Supporting Information Halogen Bonding Synthon Modularity in Coordination Compounds Hamid Reza Khavasi *, Fataneh Norouzi and Alireza Azhdari Tehrani Faculty of Chemistry, Shahid Beheshti University, G.
Supporting Information
Supporting Information Wiley-VCH 2008 69451 Weinheim, Germany An Isolable Side-on Superoxonickel Complex [LNi(O 2 )] with Planar Tetracoordinate Ni II and Its Conversion to the Unusual LNi(μ-OH) 2 NiL
Sharareh Bagherzadeh and Neal P. Mankad* Department of Chemistry, University of Illinois at Chicago, Chicago, IL *
Catalyst Control of Selectivity in CO 2 Reduction Using a Tunable Heterobimetallic Effect Sharareh Bagherzadeh and Neal P. Mankad* Department of Chemistry, University of Illinois at Chicago, Chicago, IL
Supporting Information for. Hydrogen-Bond Symmetry in Difluoromaleate Monoanion
S1 Supporting Information for Hydrogen-Bond Symmetry in Difluoromaleate Monoanion Charles L. Perrin,* Phaneendrasai Karri, Curtis Moore, and Arnold L. Rheingold Department of Chemistry, University of California
Electronic Supplementary Information for: Gram-scale Synthesis of a Bench-Stable 5,5 -Unsubstituted Terpyrrole
Electronic Supplementary Information for: Gram-scale Synthesis of a Bench-Stable 5,5 -Unsubstituted Terpyrrole James T. Brewster II, a Hadiqa Zafar, a Matthew McVeigh, a Christopher D. Wight, a Gonzalo
CHEM6085: Density Functional Theory Lecture 10
CHEM6085: Density Functional Theory Lecture 10 1) Spin-polarised calculations 2) Geometry optimisation C.-K. Skylaris 1 Unpaired electrons So far we have developed Kohn-Sham DFT for the case of paired
Supporting Information
Supporting Information Wiley-VCH 2006 69451 Weinheim, Germany A New Melt Approach to the Synthesis of catena- Phosphorus Dications to Access the First Derivatives of 2+ ** [P 6 Ph 4 R 4 ] Jan J. Weigand*,
DALTON. Molecular and electronic structures of six-coordinate chloro-oxo-metalate complexes of V, Nb, Ta, Mo, and W FULL PAPER.
Molecular and electronic structures of six-coordinate chloro-oxo-metalate complexes of V, Nb, Ta, Mo, and W Adam J. Bridgeman* a and Germán Cavigliasso a,b a Department of Chemistry, University of Hull,
Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2008
Supplementary Information for: Scrambling Reaction between Polymers Prepared by Step-growth and Chain-growth Polymerizations: Macromolecular Cross-metathesis between 1,4-Polybutadiene and Olefin-containing
Cationic scandium aminobenzyl complexes. synthesis, structure, and unprecedented catalysis of copolymerization of 1-hexene and dicyclopentadiene
Cationic scandium aminobenzyl complexes. synthesis, structure, and unprecedented catalysis of copolymerization of 1-hexene and dicyclopentadiene Xiaofang Li, Masayoshi Nishiura, Kyouichi Mori, Tomohiro
Spain c Departament de Química Orgànica, Universitat de Barcelona, c/ Martí I Franqués 1-11, 08080, Barcelona, Spain.
a Institute of Chemical Research of Catalonia, Av. Països Catalans, 16, 43007 Tarragona, Spain. b Departament de Química, Universitat Autònoma de Barcelona, Cerdanyola del Vallès, E-08193 Barcelona, Spain
Research Article. Theoretical approach of complexes containing lanthanide linked by bridges
Available online www.jocpr.com Journal of Chemical and Pharmaceutical Research, 2015, 7(7):197-202 Research Article ISSN : 0975-7384 CODEN(USA) : JCPRC5 Theoretical approach of complexes containing lanthanide
Hour Examination # 4
CHEM 346 Organic Chemistry I Fall 2014 Exam # 4 Solutions Key Page 1 of 12 CHEM 346 Organic Chemistry I Fall 2014 Instructor: Paul Bracher Hour Examination # 4 Wednesday, December 3 rd, 2014 6:00 8:00
Formation and characterization of a. molecule-metal-molecule bridge in real space SUPPORTING INFORMATION
Formation and characterization of a molecule-metal-molecule bridge in real space SUPPORTING INFORMATION Florian Albrecht,, Mathias Neu, Christina Quest, Ingmar Swart,, and Jascha Repp Institute of Experimental
Supplementry Information for
Supplementry Information for Cyclopropenium ion catalysed Beckmann rearrangement Vishnu P. Srivastava, Rajesh Patel, Garima and Lal Dhar S. Yadav* Department of Chemistry, University of Allahabad, Allahabad,
Dinitrogen chemistry from trigonally coordinated iron and cobalt platforms. Supporting Information
Dinitrogen chemistry from trigonally coordinated iron and cobalt platforms Theodore A. Betley and Jonas C. Peters Division of Chemistry and Chemical Engineering Arnold and Mabel Beckman Laboratories of
A density functional theory investigation of charge mobility in titanyl-phthalocyanines and. their tailored peripherally substituted complexes
A density functional theory investigation of charge mobility in titanyl-phthalocyanines and their tailored peripherally substituted complexes Jeffrey R. De Lile, and Su Zhou * School of Automotive Studies,
Supplementary Figure S1 a, wireframe view of the crystal structure of compound 11. b, view of the pyridinium sites. c, crystal packing of compound
a b c Supplementary Figure S1 a, wireframe view of the crystal structure of compound 11. b, view of the pyridinium sites. c, crystal packing of compound 11. 1 a b c Supplementary Figure S2 a, wireframe
Supporting Information
Supporting Information Supplementary Materials Isolation and characterisation of well-defined silicasupported azametallacyclopentane: key intermediate in catalytic hydroaminoalkylation reactions Bilel
SUPPLEMENTARY INFORMATION
Supplementary Information SUPPLEMENTARY INFORMATION Networked molecular cages as crystalline sponges for fullerenes and other guests Yasuhide Inokuma, Tatsuhiko Arai and Makoto Fujita Contents 1. Materials
Low Oxidation State Silicon Clusters Synthesis and Structure of [NHC Dipp Cu( 4 Si 9 )] 3
![Low Oxidation State Silicon Clusters Synthesis and Structure of [NHC Dipp Cu( 4 Si 9 )] 3](/thumbs/73/69192731.jpg "Low Oxidation State Silicon Clusters Synthesis and Structure of [NHC Dipp Cu( 4 Si 9 )] 3")
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2017 Low Oxidation State Silicon Clusters Synthesis and Structure of [NHC Dipp Cu( 4 Si 9 )] 3 Felix.
3-Bromomethyl pyridine
M 3 L 2 metallo-cryptophanes: [2]catenane and simple cages James J. Henkelis, Tanya K. Ronson, Lindsay P. Harding and Michaele J. Hardie Supplementary Material Synthesis Chemicals were obtained from commercial
Supporting Information
Electronic Supplementary Material (ESI) for rganic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2015 Supporting Information Palladium-Catalyzed Regio-selective xidative C-H
Reversible 1,2-Alkyl Migration to Carbene and Ammonia Activation in an NHC-Zirconium Complex.
Reversible 1,2-Alkyl Migration to Carbene and Ammonia Activation in an NHC-Zirconium Complex. Emmanuelle Despagnet-Ayoub, Michael K. Takase, Jay A. Labinger and John E. Bercaw Contents 1. Experimental
ETS NOCV description of σ hole bonding
ETS NOCV description of σ hole bonding an insight based on the natural orbitals for chemical valence (NOCV) combined with extended transition state method (ETS) Karol Dyduch, Mariusz Mitoraj, Artur Michalak
Trisulfur Radical Anion as the Key Intermediate for the. Synthesis of Thiophene via the Interaction between Elemental.
Trisulfur Radical Anion as the Key Intermediate for the Synthesis of Thiophene via the Interaction between Elemental Sulfur and NaOtBu Guoting Zhang, a Hong Yi, a Hong Chen, a Changliang Bian a Chao Liu
Hassan Osseili, Debabrata Mukherjee, Klaus Beckerle, Thomas P. Spaniol, and Jun Okuda*
Supporting Information Me6TREN-Supported Alkali Metal Hydridotriphenylborates [(L)M][HBPh3] (M = Li, Na, K): Synthesis, Structure, and Reactivity Hassan Osseili, Debabrata Mukherjee, Klaus Beckerle, Thomas
Supporting Information
Remarkably Variable Reaction Modes of Frustrated Lewis Pairs with Non-Conjugated Terminal Diacetylenes Chao Chen, Roland Fröhlich, Gerald Kehr, Gerhard Erker Organisch-Chemisches Institut, Westfälische
Table S2a. Crystal data and structure refinement for 2 Table S2b. Selected bond lengths and angles for 2 Figure S3.
Four-Coordinate, Trigonal Pyramidal Pt(II) and Pd(II) Complexes Charlene Tsay, Neal P. Mankad, Jonas C. Peters* Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts
Transformations: New Approach to Sampagine derivatives. and Polycyclic Aromatic Amides
-1- An Unexpected Rearrangement which Disassembles Alkyne Moiety Through Formal Nitrogen Atom Insertion between Two Acetylenic Carbons and Related Cascade Transformations: New Approach to Sampagine derivatives
One-dimensional organization of free radicals via halogen bonding. Supporting information
One-dimensional organization of free radicals via halogen bonding Guillermo Mínguez Espallargas,* a Alejandro Recuenco, a Francisco M. Romero, a Lee Brammer, b and Stefano Libri. b a Instituto de Ciencia
Cluster-π electronic interaction in a superatomic Au 13 cluster bearing σ-bonded acetylide ligands
Electronic Supplementary Material (ESI) for Chemical Communications. This journal is The Royal Society of Chemistry 2015 SUPPORTING INFORMATION Cluster-π electronic interaction in a superatomic Au 13 cluster
Dynamics of Caged Imidazolium Cation Toward Understanding The Order-Disorder Phase Transition and Switchable Dielectric Constant
Electronic Supplementary Material (ESI) for Chemical Communications. This journal is The Royal Society of Chemistry 2015 Electonic Supporting Information Dynamics of Caged Imidazolium Cation Toward Understanding
Redox-Responsive Complexation between a. Pillar[5]arene with Mono ethylene oxide Substituents. and Paraquat
![Redox-Responsive Complexation between a. Pillar[5]arene with Mono ethylene oxide Substituents. and Paraquat](/thumbs/93/111729438.jpg "Redox-Responsive Complexation between a. Pillar[5]arene with Mono ethylene oxide Substituents. and Paraquat")
Redox-Responsive Complexation between a Pillar[5]arene with Mono ethylene oxide Substituents and Paraquat Xiaodong Chi, Min Xue, Yong Yao and Feihe Huang* MOE Key Laboratory of Macromolecular Synthesis
Biasing hydrogen bond donating host systems towards chemical
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2016 Biasing hydrogen bond donating host systems towards chemical warfare agent