Arylazoimidazole complexes of lead(ii)-halide and their photochromism

Similar documents
A novel coumarin based molecular switch for dual sensing of

Electronic Supplementary Information

Colorimetric and fluorescent probe for detection of nanomolar lysine in aqueous medium

Supplementary Information

Rhenium(I)-Based Monocyclic- and Bicyclic Phosphine Oxide Coordinated. Supramolecular Complexes

Supporting Information

Supplementary information

Lecture 6: Physical Methods II. UV Vis (electronic spectroscopy) Electron Spin Resonance Mossbauer Spectroscopy

Supporting Information. Enlarging the π System of Phosphorescent (C^C*) Cyclometalated Platinum(II) NHC Complexes

Paper 12: Organic Spectroscopy

Terms used in UV / Visible Spectroscopy

Received 11 May 2011; revised and accepted 1 July 2011

Physical Chemistry Lab II CHEM 4644 Spring 2011 Final Exam 5 questions at 3 points each equals 15 total points possible.

CM Chemical Spectroscopy and Applications. Final Examination Solution Manual AY2013/2014

Supporting Information For:

Cambridge International Examinations Cambridge International Advanced Subsidiary and Advanced Level. Published

February 8, 2018 Chemistry 328N

Supporting Information

CHEM 2430 Organic Chemistry I Fall Instructor: Paul Bracher. Final Examination

The following molecules are related:

Conjugated Systems, Orbital Symmetry and UV Spectroscopy

Singlet Photoreactivity of 3-Methyl-2-phenyl-2Hazirine

Supplementary Information

indicating the configuration they correspond to and predict their relative energy.

Excited States in Organic Light-Emitting Diodes

Conjugated Systems. With conjugated double bonds resonance structures can be drawn

ORGANIC - EGE 5E CH UV AND INFRARED MASS SPECTROMETRY

Transition Metals and Coordination Chemistry. 1. In the transition metals section chemical similarities are found within a and across a.

Supporting information

Thienopyrrole and Selenophenopyrrole Donor Fused with Benzotriazole Acceptor: Microwave Assisted Synthesis and Electrochemical Polymerization

MASS SPECTRA measure a compound s Mol. Wt. This ionization type is called: electron impact MS

How to identify types of transition in experimental spectra

Fluorescence Enhancement of Unconstrained GFP Chromophore Analogues Based on the Push-Pull Substituent Effect

Supplementary Material (ESI) for Dalton Transactions This journal is The Royal Society of Chemistry 2011

Electronic Supporting Information

Electronic Supplementary Informations

Advanced Inorganic Chemistry

Molecular Orbital Theory. Molecular Orbital Theory: Electrons are located in the molecule, not held in discrete regions between two bonded atoms

and Ultraviolet Spectroscopy

Exam 3 Chem 3045x Friday, December 5, 1997

b) For this ground state, obtain all possible J values and order them from lowest to highest in energy.

b) For this ground state, obtain all possible J values and order them from lowest to highest in energy.

UV Visible Spectroscopy

Chem 2320 Exam 1. January 30, (Please print)

NUCLEAR MAGNETIC RESONANCE AND INTRODUCTION TO MASS SPECTROMETRY

Electronic Spectra of Complexes

Inorganic Spectroscopic and Structural Methods

Assumed knowledge. Chemistry 2. Learning outcomes. Electronic spectroscopy of polyatomic molecules. Franck-Condon Principle (reprise)

Pericyclic Reactions: Electrocyclic Reaction

Tetrahydrofuran (THF) was distilled from benzophenone ketyl radical under an argon

Vishal Kachwal a, Parvej Alam a, Hare Ram Yadav b, Saleem Pasha a, Angshuman Roy Choudhury b, Inamur Rahaman Laskar *a

Proton NMR. Four Questions

Experiment 2 - NMR Spectroscopy

IR, MS, UV, NMR SPECTROSCOPY

CHEM 241 UNIT 5: PART A DETERMINATION OF ORGANIC STRUCTURES BY SPECTROSCOPIC METHODS [MASS SPECTROMETRY]

High-performance Single-crystal Field Effect Transistors of Pyreno[4,5-a]coronene

Supplementary Figure 1 H 2 evolving instrument. A closed gas circulation and evacuation system for H2 evolution.

Supporting Information

7a. Structure Elucidation: IR and 13 C-NMR Spectroscopies (text , , 12.10)

Electronic supplementary information. Strong CIE activity, multi-stimuli-responsive fluorescence and data

SANJIB PAL and CHITTARANJAN SINHA* Department of Chemistry, University of Burdwan, Burdwan , India

Introductory Concepts. After you have completed your study of all the components of Chapter 1, you should be able to:

Name: Class: Date: 3. How many lone pairs of electrons are assigned to the carbon atom in carbon monoxide? a. 0 b. 1 c. 2 d. 3

1+2 on GHD (5 µl) Volume 1+2 (µl) 1 on GHD 1+2 on GHD

Supporting Information

2311A and B Practice Problems to help Prepare for Final from Previous Marder Exams.

UNIVERSITY OF CALGARY FACULTY OF SCIENCE FINAL EXAMINATION CHEMISTRY 351 READ THE INSTRUCTIONS CAREFULLY

Organic Chemistry Worksheets

Investigation of Cation Binding and Sensing by new Crown Ether core substituted Naphthalene Diimide systems

Bistable Polyaromatic Aminoboranes: Bright Solid State Emission and Mechanochromism

Total Synthesis of Gonytolides C and G, Lachnone C, and. Formal Synthesis of Blennolide C and Diversonol

Ultraviolet Spectroscopy. CH- 521 Course on Interpreta2ve Molecular Spectroscopy; Course Instructor: Krishna P. Kaliappan

A long-lived iridium(iii) chemosensor for the real-time

Organic Chemistry I Exam 3 Fall 2001 November 30, Which of the following compounds corresponds to the spectral data given below?

Functional p-type, polymerized organic. electrode interlayer in CH 3 NH 3 PbI 3. perovskite/fullerene planar heterojunction. hybrid solar cells

ULTRAVIOLET SPECTROSCOPY or ELECTRONIC SPECTROSCOPY

Supplementary Figures

Chem 213 Final 2012 Detailed Solution Key for Structures A H

Chemistry Instrumental Analysis Lecture 11. Chem 4631

Red-Emitting Ruthenium(II) and Iridium(III) Complexes as. Phosphorescent Probes for Methylglyoxal in vitro and in vivo

Electronic Spectroscopy of Polyatomics

William H. Brown & Christopher S. Foote

Terms used in UV / Visible Spectroscopy

To Do s. Answer Keys are available in CHB204H

In the fourth problem set, you derived the MO diagrams for two complexes containing Cr-Cr bonds:

New σ bond closes a ring. Loss of one π bond and gain of one σ bond

Name: Student Number: University of Manitoba - Department of Chemistry CHEM Introductory Organic Chemistry II - Term Test 1

2,4-Dioxo-4-phenylbutanoic acid (1). Yield: 7.90 g, 80 %; pale yellow powder; m.p.: C, dcc** (from AcOEt/benzene); C10H8O4, FW: 192.

Answers to Assignment #5

CHAPTER 9 THEORY OF RESONANCE BY, G.DEEPA

Chapter 19: Alkenes and Alkynes

To Do s. Answer Keys are available in CHB204H

FINAL EXAMINATION 12/17/93.

Model 1 Homolysis Reactions are Highly Endothermic

A colorimetric and fluorescent turn-on sensor for pyrophosphate. anion based on dicyanomethylene-4h-chromene framework

PAPER No.12 :Organic Spectroscopy MODULE No.29: Combined problem on UV, IR, 1 H NMR, 13 C NMR and Mass - Part I

17.3 REACTIONS INVOLVING ALLYLIC AND BENZYLIC ANIONS

Electronic Supporting Information. for. Group 13 Complexes of Dipyridylmethane, a Forgotten Ligand in Coordination Chemistry

A near-infrared colorimetric fluorescent chemodosimeter for the detection of glutathione in living cells

Organic Chemistry(I) Chapter 3

Transcription:

1 Electronic Supplementary Data Arylazoimidazole complexes of lead(ii)-halide and their photochromism Debashis Mallick a, Bharati Chowdhury b, Chandana Sen b, Kamal Krishna Sarkar c, Srikanta Jana b, Sudipa Mondal b & Chittaranjan Sinha b, * a Department of Chemistry, Mrinalini Datta Mahavidyapith, Birati, Kolkata 700 051, India b Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata 700 032, India c Department of Chemistry, Mahadevananda Mahavidyalaya, SN Banerjee Rd, Monirampore, Kolkata, West Bengal 700120, India Email: crsjuchem@gmail.com No. Contents Pg No. 1 Fig. S1 1 H NMR spectrum of Meaai-C 6 H 13 2 2 Fig. S2 1 H NMR spectrum of Meaai-C 8 H 17 2 3 Fig. S3 1 H NMR spectrum of [Pb(Meaai-C 6 H 13 )I 2 ] n 3 4 Fig. S4 HRMS spectrum of [Pb(Meaai-C 6 H 13 )I 2 ] n (11b) 3 5 Fig. S5 Spectral changes of Meaai-C 6 H 13 (2b) in MeOH upon repeated irradiation at 364 nm at 3 min interval at 25 0 C 6 Fig. S6 Photochromism of Meaai-C 6 H 13 (2b) in toluene and resistance to repeated irradiation upon UV light irradiation at 362 nm for 10 min followed by irradiation of visible light at 455 nm for 10 min 7 Fig. S7 The Eyring plots of rate constants of E-to Z thermal isomerisation of [Pb(Meaai-C 6 H 13 ) I) 2 ] (11b) at different temperatures 4 4 4 8 Fig. S8 FMOs of complexes 5b, 8b and 11b 5 9 Fig. S9 FMOs of 11b considering cleavage of Pb-N(azo) bond upon irradiation of UV light and the formation of three coordinated Pb(II)-motif 6 10 Table S1 1 H NMR spectral data in DMSO-d 6 at room temperature 7 11 Table S2 Results of photochromism, rate of conversion and quantum yields upon UV light irradiation of Raai-C n H 2n+1 in methanol at 298 K 12 Table S3 Frontier MOs, their energy and composition of [Pb(Meaai-C 6 H 13 )Cl 2 ] (5b) 8 13 Table S4 Calculated spectral transitions of [Pb(Meaai-C 6 H 13 )Cl 2 ] (5b) 8 14 Table S5 Frontier MOs, their energy and composition of [Pb(Meaai-C 6 H 13 )Br 2 ] (8b) 9 15 Table S6 Calculated spectral transitions of [Pb(Meaai-C 6 H 13 )Br 2 ] (8b) 9 16 Table S7 Frontier MOs, their energy and composition of [Pb(Meaai-C 6 H 13 )I 2 ] (11b) 10 17 Table S8 Calculated spectral transitions of [Pb(Meaai-C 6 H 13 )I 2 ] (11b) 10 7 18 Table S9 Frontier MOs, their energy and composition of three cordinated [Pb(Meaai-C 6 H 13 )I 2 ] (11b) 11 19 Table S10 Calculated spectral transitions of three cordinated [Pb(Meaai-C 6 H 13 )I 2 ] (11b) 11

2 Fig. S1 1 H NMR spectrum of Meaai-C 6 H 13 Fig. S2 1 H NMR spectrum of Meaai-C 8 H 17

3 Fig. S3 1 H NMR spectrum of [Pb(Meaai-C 6 H 13 )I 2 ] n Fig. S4 HRMS spectrum of [Pb(Meaai-C 6 H 13 )I 2 ] n (11b)

4 1.2 1.2 1.0 Trans-isomer 1.0 Decreasing Absorbance 0.8 cis-isomer 0.6 0.4 323 nm Absorbance 0.8 0.6 0.4 323 nm 433 nm 0.2 Isobestic point 0.0 300 350 400 450 500 550 600 650 Wavelength(nm) 0.2 433 nm Increasing Isobestic point 0.0 300 350 400 450 500 550 600 650 Wavelength(nm) Fig. S5 Spectral changes of Meaai-C 6 H 13 (2b) in MeOH upon repeated irradiation at 364 nm at 3 min interval at 25 0 C Fig. S6 Photochromism of Meaai-C 6 H 13 (2b) in toluene and resistance to repeated irradiation upon UV light irradiation at 362 nm for 10 min followed by irradiation of visible light at 455 nm for 10 min 14.50 14.25 14.00 -LnK/T 13.75 13.50 13.25 3.2x10-3 3.3x10-3 3.3x10-3 3.3x10-3 3.4x10-3 1/T Fig. S7 The Eyring plots of rate constants of E-to Z thermal isomerisation of [Pb(Meaai-C 6 H 13 ) I) 2 ] (11b) at different temperatures

5 5b 8b 11b LUMO+2 E-0.55 (Pb,22%;Cl,3%;L,75%) E-0.73eV (Pb,45%;Br,10%,L,45%) E-1.01eV(Pb,34%;I,9%,L,57%) LUMO+1 E--0.94 (Pb,1%;Cl,0%;L,98%) E-1.03eV(Pb,3%;Br,1%,L,96%) E-1.12eV (Pb,31%;I,9%,L,60%) LUMO E-3.45eV(Pb,1%;Cl,1%,L,98%) E-3.55eV(Pb,0%;Br,2%,L,98%) E-3.64eV(Pb,0%;I,2%,L,97%) HOMO E-6.17eV(Pb,19%;Cl,74%;L,7%) E-5.94eV(Pb,12%;Br,84%,L,4%) E-5.65eV(Pb,4%;I,94%,L,1%) HOMO-1 E-6.46eV(Pb,2%;Cl,97%;L,2%) E-6.07eV(Pb,2%;Br,97%,L,1%) E-5.75eV(Pb,6%;I,93%,L,2%) HOMO-2 E -6.58 ev(pb,0%;cl,94%;l,5%) E-6.22eV(Pb,0%;Br,98%,L,2%) E-5.87eV(Pb,0%;I,98%,L,2%) Fig. S8 FMOs of complexes 5b, 8b and 11b

6 LUMO+2, E = -1.01 ev,, Pb, 28%, MeaaiC 6 H 13, 64%, I, 8% LUMO+1, E = -1.13 ev,, Pb:37%, MeaaiC 6 H 13, 53%, I, 10%. LUMO, E = -3.64 ev; MeaaiC 6 H 13, 98%, I, 2% HOMO, E: -5.66 ev,, Pb:4%, MeaaiC 6 H 13, 1%; I, 95% HOMO-1; E: -5.77 ev,, Pb, 6 %; MeaaiC 6 H 13, 2%; I, 92%. HOMO-2,E: -5.87 ev, Pb:1%; MeaaiC 6 H 13, 2%; I, 98%. Fig. S9 FMOs of 11b considering cleavage of Pb-N(azo) bond upon irradiation of UV light and the formation of three coordinated Pb(II)-motif

7 Table S1 1 H NMR spectral data in DMSO-d 6 at room temperature Compounds 4-H s 5-H s 7,11-H d 8,10-H d 9-R s 12-CH 2 t CH 3 t CH 3 - (CH 2 )* -CH 2- bs [Pb(Haai-C 4 H 9 )Cl 2 ](4a) 7.70 7.28 7.81 (8.4) 7.54 7.55 4.53 1.04-1.12 [Pb(Meaai-C 4 H 9 )Cl 2 ] (4b) 7.68 7.27 7.79 (7.4) 7.53 2.43 4.49 (7.1) [Pb(Haai-C 6 H 13 )Cl 2 ] (5a) 7.68 7.29 7.84 7.51 7.57 4.56 (8.3) (6.4) [Pb(Meaai-C 6 H 13 )Cl 2 ] (5b) 7.69 7.28 7.79 (7.5) 7.52 2.42 4.47 (7.0) [Pb(Meaai-C 8 H 17 )Cl 2 ] (6a) 7.68 7.29 7.83 7.51 7.59 4.54 (7.8) [Pb(Haai-C 8 H 17 )Cl 2 ] (6b) 7.68 7.27 7.76 7.50 2.43 4.49 (7.7) (7.1) [Pb(Haai-C 4 H 9 )Br 2 ] (7a) 7.68 7.27 7.81 7.53 7.58 4.53 (8.5) [Pb(Meaai-C 4 H 9 )Br 2 ] (7b) 7.65 7.25 7.80 7.51 2.42 4.49 (7.4) (7.0) [Pb(Haai-C 6 H 13 )Br 2 ] (8a) 7.63 7.27 7.81 7.53 7.56 4.56 (8.3) (6.4) 0.88 0.85 0.81 1.03-1.24 1.01-1.12 1.03-1.23 1.07-1.10 1.04-1.07 1.02-1.24 1.02-1.23 1.03-1.14 [Pb(Meaai-C 6 H 13 )Br 2 ] (8b) 7.64 7.26 7.79 (7.4) 7.51 2.41 4.48 (7.01) [Pb(Meaai-C 8 H 17 )Br 2 ] (9a) 7.68 7.28 7.82 7.53 7.58 4.53 (7.8) [Pb(Haai-C 8 H 17 )Br 2 ] (9b) 7.62 7.28 7.75 7.52 2.43 4.47 (7.7) (7.3) [Pb(Haai-C 4 H 9 )I 2 ] n (10a) 7.58 7.28 7.81 7.51 7.55 4.53 (8.3) [Pb(Meaai-C 4 H 9 )I 2 ] (10b) 7.57 7.26 7.79 7.51 2.41 4.49 (7.4) (7.0) [Pb(Haai-C 6 H 13 )I 2 ] (11a) 7.57 7.29 7.80 7.50 7.58 4.55 (8.2) (6.4) [Pb(Meaai-C 6 H 13 )I 2 ] (11b) 7.56 7.27 7.78 7.50 2.40 4.49 (7.4) (7.0) [Pb(Heaai-C 8 H 17 )I 2 ] (12b) 7.58 7.27 7.81 7.52 7.59 4.52 (7.8) [Pb(Meaai-C 8 H 17 )I 2 ] (12b) 7.57 7.26 7.76 7.51 2.42 4.48 (7.6) (7.1) s Singlet; d Doublet; t Triplet; bs Broad Singlet; last -CH 3 of respective N-alkyl group 0.85 0.83 (6.4) (6.1) 0.84 1.01-1.23 1.09-1.15 1.04-1.22 1.02-1.12 1.02-1.24 1.01-1.12 1.02-1.23 1.09-1.10 1.03-1.02 Table S2 Results of photochromism, rate of conversion and quantum yields upon UV light irradiation of Raai-C n H 2n+1 in methanol at 298 K Compds λ π,π* (nm) Isobestic point (nm) Rate of E Z conversion x 10 9 (s -1 ) φ E Z conversion x 10 9 1a 363 328, 437 36.01 1.90± 0.005 1b 362 327, 430 35.71 1.87 ± 0.002 2a 363 325, 435 34.92 1.81± 0.001 2b 364 323, 433 34.09 1.79± 0.003 3a 364 330, 427 33.76 1.69± 0.004 3b 365 324, 435 32.14 1.65± 0.002

8 Table S3 Frontier MOs, their energy and composition of [Pb(Meaai-C 6 H 13 )Cl 2 ] (5b) Orbital Energy(eV) Composition(%) Pb Chloride ligand LUMO+10 2.48 1 0 99 LUMO+9 2.34 0 0 100 LUMO+8 2.09 0 0 100 LUMO+7 0.95 14 1 85 LUMO+6 0.5 79 8 13 LUMO+5 0.19 60 8 31 LUMO+4 0.02 55 3 42 LUMO+3-0.25 35 4 62 LUMO+2-0.55 22 3 75 LUMO+1-0.94 1 0 98 LUMO -3.45 1 1 98 HOMO -6.17 19 74 7 HOMO-1-6.46 2 97 2 HOMO-2-6.58 0 94 5 HOMO-3-6.68 3 82 16 HOMO-4-6.8 1 12 88 HOMO-5-6.9 11 74 15 HOMO-6-7.41 10 50 40 HOMO-7-7.66 0 1 98 HOMO-8-7.91 13 49 39 HOMO-9-8.08 0 0 99 HOMO-10-8.72 1 1 98 Table S4 Calculated spectral transitions of [Pb(Meaai-C 6 H 13 )Cl 2 ] (5b) E excitation (ev) λ excitation (nm) Oscillator Key transition Character strength (f) 2.4290 510.43 0.0104 (64%)HOMO-1 LUMO XLCT 2.9885 414.88 0.5952 (66%)HOMO LUMO XLCT, MLCT 3.1262 396.60 0.2226 (60%)HOMO-2 LUMO XLCT 3.4913 355.13 0.0291 (56%)HOMO-4 LUMO ILCT, XLCT 4.4633 277.79 0.0535 (95%)HOMO-9 LUMO ILCT 5.2169 237.66 0.0617 (83%)HOMO LUMO+1 XLCT, MLCT

9 Table S5 Frontier MOs, their energy and composition of [Pb(Meaai-C 6 H 13 )Br 2 ] (8b) Orbital Energy(eV) Composition Pb Bromide ligand LUMO+10 2.45 0 0 100 LUMO+9 2.29 0 0 100 LUMO+8 2.05 0 0 100 LUMO+7 6 1 93 LUMO+6 0.26 77 11 12 LUMO+5-0.05 15 3 82 LUMO+4-0.28 81 9 11 LUMO+3-0.41 28 3 69 LUMO+2-0.73 45 10 45 LUMO+1-1.03 3 1 96 LUMO -3.55 0 2 98 HOMO -5.94 12 84 4 HOMO-1-6.07 2 97 1 HOMO-2-6.22 0 98 2 HOMO-3-6.33 3 92 4 HOMO-4-6.57 15 75 10 HOMO-5-6.86 0 1 99 HOMO-6-7.23 13 66 20 HOMO-7-7.75 0 0 100 HOMO-8-7.79 10 23 67 HOMO-9-8.17 0 0 100 HOMO-10-8.77 1 1 98 Table S6 Calculated spectral transitions of [Pb(Meaai-C 6 H 13 )Br 2 ] (8b) E excitation (ev) λ excitation (nm) Oscillator Key transition Character strength (f) 2.8662 452.58 0.0723 (28%)HOMO-2 LUMO XLCT 2.9861 415.21 0.6390 (52%)HOMO LUMO XLCT, MLCT 3.1269 396.51 0.0581 (81%)HOMO-3 LUMO XLCT 4.1621 297.89 0.0323 (49%)HOMO-9 LUMO ILCT 4.9962 248.16 0.0873 (64%)HOMO-1 LUMO+1 XLCT

10 Table S7 Frontier MOs, their energy and composition of [Pb(Meaai-C 6 H 13 )I 2 ] (11b) Orbital Energy(eV) Composition Pb Iodide ligand LUMO+10 2.41 0 0 100 LUMO+9 2.24 0 0 100 LUMO+8 2.0 0 0 100 LUMO+7 0.74 3 0 97 LUMO+6-0.0 69 10 21 LUMO+5-0.18 19 3 78 LUMO+4-0.53 13 1 86 LUMO+3-0.63 83 9 8 LUMO+2-1.01 34 9 57 LUMO+1-1.12 31 9 60 LUMO -3.64 0 2 97 HOMO -5.65 4 94 1 HOMO-1-5.75 6 93 2 HOMO-2-5.87 0 98 2 HOMO-3-6.01 3 94 3 HOMO-4-6.29 18 75 8 HOMO-5-6.91 5 23 72 HOMO-6-6.98 13 51 36 HOMO-7-7.81 3 3 93 HOMO-8-7.82 5 6 88 HOMO-9-8.25 0 0 100 HOMO-10-8.83 1 1 99 Table S8 Calculated spectral transitions of [Pb(Meaai-C 6 H 13 )I 2 ] (11b) E excitation (ev) λ excitation (nm) Oscillator Key transition Character strength (f) 2.6641 465.39 0.0166 (59%)HOMO-3 LUMO XLCT 2.9756 416.67 0.7729 (80%)HOMO-2 LUMO XLCT 3.4412 360.29 0.0277 (96%)HOMO-7 LUMO ILCT 4.1837 330.28 0.0238 (84%)HOMO-9 LUMO ILCT 4.4254 280.16 0.0791 (68%)HOMO-10 LUMO ILCT 4.9464 250.65 0.0739 (42%)HOMO LUMO+3 XMCT N.B: Metal to ligand charge transfer(mlct); Ligand to metal charge transfer(lmct); Intra ligand charge transfer(ilct); Halide(X) to metal charge transfer(xmct); Halide(X) to ligand charge transfer(xlct)

11 Table S9 Frontier MOs, their energy and composition of three cordinated [Pb(Meaai-C 6 H 13 )I 2 ] (11b) Orbital Energy(eV) Composition Pb Iodide ligand LUMO+10 2.46 1 0 99 LUMO+9 2.26 0 0 100 LUMO+8 2.05 0 0 100 LUMO+7 0.74 4 0 96 LUMO+6-0.03 71 10 19 LUMO+5-0.17 18 2 80 LUMO+4-0.53 8 1 90 LUMO+3-0.62 97 09 04 LUMO+2-1.01 28 8 64 LUMO+1-1.13 37 10 53 LUMO -3.64 00 02 97 HOMO -5.66 04 95 01 HOMO-1-5.77 06 92 02 HOMO-2-5.87 01 98 02 HOMO-3-6.02 03 94 03 HOMO-4-6.30 17 75 08 HOMO-5-6.91 06 27 68 HOMO-6-6.98 12 47 41 HOMO-7-7.81 00 00 100 HOMO-8-7.83 09 10 81 HOMO-9-8.25 00 00 100 HOMO-10-8.79 01 00 99 Table S10 Calculated spectral transitions of three cordinated [Pb(Meaai-C 6 H 13 )I 2 ] (11b) E excitation (ev) λ excitation (nm) Oscillator Key transition Character strength (f) 2.6206 473.12 0.0258 (45%)HOMO-6 LUMO XLCT 3.0844 401.97 0.0243 (78%)HOMO-5 LUMO LLCT 3.1623 392.07 0.6419 (49%)HOMO-6 LUMO XLCT 3.5240 351.83 0.0281 (95%)HOMO-7 LUMO LLCT 3.9145 316.73 0.0193 (69%)HOMO LUMO+1 XLCT 4.2394 292.46 0.0132 (43%)HOMO LUMO+3 XMCT N.B: Metal to ligand charge transfer (MLCT); Ligand to metal charge transfer (LMCT); Intra ligand charge transfer (ILCT); Halide (X) to metal charge transfer (XMCT); Halide(X) to ligand charge transfer (XLCT)

2024 © sciencedocbox.com Privacy Policy | Terms of Service | Feedback