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1 Supporting Information The Contrasting Character of Early and Late Transition Metal Fluorides as Hydrogen Bond Acceptors Dan A. Smith,, Torsten Beweries, Clemens Blasius, Naseralla Jasim, Ruqia Nazir, Sadia Nazir, Craig C. Robertson, Adrian C. Whitwood, Christopher A. Hunter,*, Lee Brammer,*, Robin N. Perutz*, Department of Chemistry, University of York, Heslington, York, YO10 5DD, U.K. Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, U.K. Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, U.K. Composition of stock solutions Titration curves and van t Hoff plots for group 10 metal compounds Titration curves and van t Hoff plots for group 4 metal compounds: Cp 2 MF 2 Cp* 2 MF 2 Comparisons of Associations constants and enthalpies of hydrogen bond formation Sample 19 F NMR spectra with increasing [H-bond donor] NMR Spectra of 1c Electrostatic potential calculations UV/visible titration curves References S2 S5 S14 S19 S25 S26 S28 S30 S31 S34 Primary data will be made available at DOI: /987e4d27-4a9e-4103-ae49-0ab95f3b5bb2 S1
2 Composition of stock solutions Table S1: Composition of stock solutions used for the preparation of samples for hydrogen bonding measurements of Ni(F)(2-C 5 NF 4 )(PEt 3 ) 2 by NMR spectroscopy. System studied Hydrogen bond donor m (NiF) / Nickel fluoride (host) stock solution mg m (solv) / mg Dilute Guest stock solution m (Guest) / mg m (solv) / mg Concentrated Guest stock solution m (Guest) / mg m (solv) Diphenylamine (toluene) Pyrrole (toluene) fluorophenol (toluene) fluorophenol (CCl 4 ) Hexafluoroisopropanol (toluene) 1 4-aminotetrafluoropyridine (toluene) / mg These stock solutions were generated by the dilution of more concentrated stock solutions to allow accurate measurement of the concentrations. S2
3 Table S2: Composition of stock solutions used for the preparation of samples for hydrogen bonding measurements of Pd(F)(4-C 5 NF 4 )(PCy 3 ) 2 and Pt(F){2-C 5 NF 2 H(CF 3 )}(PCy 3 ) 2 by NMR spectroscopy in toluene. System studied (in toluene) Metal fluoride (host) stock solution m (MF) / mg m (solv) / mg Concentrated Guest stock m (Guest) / mg solution m (solv) Pd(F)(4-C 5 NF 4 )(PCy 3 ) 2 4-fluorophenol Pt(F){2-C 5 NF 2 H(CF 3 )}(PCy 3 ) 2 1 / mg 4-fluorophenol Table S3: Composition of stock solutions used for the preparation of samples for hydrogen bonding measurements of Cp* 2 MF 2 by NMR spectroscopy. System studied (in toluene) Hydrogen bond donor (guest) Metallocene (host) stock solution m (Host) / mg m (solv) / mg Dilute Guest stock solution m (Guest) / mg m (solv) / mg Concentrated Guest stock solution m (Guest) / mg m (solv) / Cp* 2 TiF 2 Indole fluorophenol Cp* 2 ZrF 2 Indole fluorophenol Cp* 2 HfF 2 4-fluorophenol Hexafluoroisopropanol Hexafluoroisopropanol mg S3
4 Table S4: Composition of stock solutions used for the preparation of samples for hydrogen bonding measurements of Cp* 2 MF 2 by NMR spectroscopy. System studied (in CCl 4 ) Metallocene (host) stock solution Concentrated Guest stock solution m (Host) / mg m (solv) / mg m (Guest) / mg m (solv) / mg Cp* 2 TiF 2 4-fluorophenol Table S5: Composition of stock solutions used for the preparation of samples for hydrogen bonding measurements of Cp 2 MF 2 by NMR spectroscopy in dichloromethane. System studied (in dichloromethane) Hydrogen bond donor (guest) m (Host) / Metallocene (host) stock mg solution m (solv) / mg Concentrated Guest stock m (Guest) / mg solution m (solv) / Cp 2 TiF 2 4-fluorophenol Hexafluoroisopropanol Cp 2 ZrF 2 4-fluorophenol Hexafluoroisopropanol Cp 2 HfF 2 4-fluorophenol Hexafluoroisopropanol mg S4
5 Titration curves and van t Hoff plots for group 10 metal compounds Figure S1: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of diphenylamine and trans-[ni(f)(c 5 F 4 N)(PEt 3 ) 2 ] 1a in toluene (concentration of Ni(F)(C 5 F 4 N)(PEt 3 ) 2 11 mm). Figure S2: van t Hoff plot of the equilibrium constants from the NMR titration of diphenylamine and trans- [Ni(F)(C 5 F 4 N)(PEt 3 ) 2 ] 1a in toluene. S5
6 Figure S3: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of pyrrole and trans-[ni(f)(c 5 F 4 N)(PEt 3 ) 2 ] 1a in toluene (concentration of Ni(F)(C 5 F 4 N)(PEt 3 ) 2 15 mm). Figure S4: van t Hoff plot of the equilibrium constants from the NMR titration pyrrole and trans- [Ni(F)(C 5 F 4 N)(PEt 3 ) 2 ] 1a in toluene. S6
7 Figure S5: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and trans-[ni(f)(c 5 F 4 N)(PEt 3 ) 2 ] 1a in toluene (concentration of Ni(F)(C 5 F 4 N)(PEt 3 ) mm). Figure S6: van t Hoff plot of the equilibrium constants from the NMR titration of 4-fluorophenol and trans- [Ni(F)(C 5 F 4 N)(PEt 3 ) 2 ] 1a in toluene. S7
8 Figure S7: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and trans-[ni(f)(c 5 F 4 N)(PEt 3 ) 2 ] 1a in CCl 4 (concentration of Ni(F)(C 5 F 4 N)(PEt 3 ) mm). Figure S8: van t Hoff plot of the equilibrium constants from the NMR titration of 4-fluorophenol and trans- [Ni(F)(C 5 F 4 N)(PEt 3 ) 2 ] 1a in CCl 4. S8
9 Figure S9: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of hexafluoroisopropanol and trans-[ni(f)(c 5 F 4 N)(PEt 3 ) 2 ] 1a in toluene (concentration of Ni(F)(C 5 F 4 N)(PEt 3 ) mm). Figure S10: van t Hoff plot of the equilibrium constants from the NMR titration of hexafluoroisopropanol and trans-[ni(f)(c 5 F 4 N)(PEt 3 ) 2 ] 1a in toluene. S9
10 Figure S11: Fit of the titration curve at a single temperature, 300 K, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-aminotetrafluoropyridine and trans- [Ni(F)(C 5 F 4 N)(PEt 3 ) 2 ] 1a in toluene (concentration of Ni(F)(C 5 F 4 N)(PEt 3 ) 2 4 mm). Figure S12: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and trans-[ni(f)(c 5 F 4 N)(PCy 3 ) 2 ] 1b in toluene (concentration of Ni(F)(C 5 F 4 N)(PCy 3 ) mm). S10
11 Figure S13: van t Hoff plot of the equilibrium constants from the NMR titration 4-fluorophenol and Ni(F)(C 5 F 4 N)(PCy 3 ) 2 1b in toluene. Figure S14: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and trans-[pd(f)(4-c 5 F 4 N)(PCy 3 ) 2 ] 2 in toluene (concentration of Pd(F)(4-C 5 F 4 N)(PCy 3 ) mm). S11
12 Figure S15: van t Hoff plot of the equilibrium constants from the NMR titration of 4-fluorophenol and trans-[pd(f)(4-c 5 F 4 N)(PCy 3 ) 2 ] 2 in toluene. Figure S16: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and trans-[pt(f){2-c 5 NF 2 H(CF 3 )}(PCy 3 ) 2 ] 3 in toluene (concentration of Pt(F){2-C 5 NF 2 H(CF 3 )}(PCy 3 ) mm). S12
13 Figure S17: van t Hoff plot of the equilibrium constants from the NMR titration of 4-fluorophenol and trans-[pt(f){2-c 5 NF 2 H(CF 3 )}(PCy 3 ) 2 ] 3 in toluene. S13
14 Titration curves and van t Hoff plots for group 4 metal compounds: Cp2MF2 Figure S18: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and Cp 2 TiF 2 4a in dichloromethane (concentration of Cp 2 TiF 2 23 mm). Figure S19: van t Hoff plot of the equilibrium constants from the NMR titration of 4-fluorophenol and Cp 2 TiF 2 4a in dichloromethane. S14
15 Figure S20: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and Cp 2 ZrF 2 5a in dichloromethane (concentration of Cp 2 ZrF 2 25 mm). Figure S21: van t Hoff plot of the equilibrium constants from the NMR titration of 4-fluorophenol and Cp 2 ZrF 2 5a in dichloromethane. S15
16 Figure S22: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and Cp 2 HfF 2 6a in dichloromethane (concentration of Cp 2 HfF 2 25 mm). Figure S23: van t Hoff plot of the equilibrium constants from the NMR titration of 4-fluorophenol and Cp 2 HfF 2 6a in dichloromethane. S16
17 Figure S24: Fit of the titration curve at a single temperature, 300 K, showing observed values for δ F of the metal fluoride vs. ratio of molar concentrations of hexafluoroisopropanol and Cp 2 TiF 2 4a in dichloromethane (concentration of Cp 2 TiF 2 24 mm). Figure S25: Fit of the titration curve at a single temperature, 300 K, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of hexafluoroisopropanol and Cp 2 ZrF 2 5a in dichloromethane (concentration of Cp 2 ZrF 2 26 mm). S17
18 Figure S26: Fit of the titration curve at a single temperature, 300 K, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of hexafluoroisopropanol and Cp 2 HfF 2 6a in dichloromethane (concentration of Cp 2 HfF 2 25 mm). S18
19 Titration curves and van t Hoff plots for group 4 metal compounds: Cp*2MF2 Figure S27: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and Cp* 2 TiF 2 4b in toluene (concentration of Cp* 2 TiF mm). Figure S28: van t Hoff plot of the equilibrium constants from the NMR titration of 4-fluorophenol and Cp* 2 TiF 2 4b in toluene. S19
20 Figure S29: Fit of the titration curve at a different temperature, showing observed values for δ F of the metal fluoride vs. ratio of molar concentrations of indole and Cp* 2 TiF 2 4b in toluene (concentration of Cp* 2 TiF 2 35 mm). Figure S30: Fit of the titration curve at a single temperature, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of indole and Cp* 2 ZrF 2 5b in toluene (concentration of Cp* 2 ZrF 2 44 mm). S20
21 Figure S31: Fit of the titration curve at a single temperature, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of indole and Cp* 2 HfF 2 6b in toluene (concentration of Cp* 2 HfF 2 20 mm). Figure S32: Fit of the titration curves at different temperatures, showing observe values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and Cp* 2 ZrF 2 5b in toluene (concentration of Cp* 2 ZrF mm). S21
22 Figure S33: van t Hoff plot of the equilibrium constants from the NMR titration of 4-fluorophenol and Cp* 2 ZrF 2 5b in toluene. Figure S34: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of 4-fluorophenol and Cp* 2 HfF 2 6b in toluene (concentration of Cp* 2 HfF 2 16 mm). S22
23 Figure S35: van t Hoff plot of the equilibrium constants from the NMR titration of 4-fluorophenol and Cp* 2 HfF 2 6b in toluene. Figure S36: Fit of the titration curves at different temperatures, showing observed values for δf of the metal fluoride vs. ratio of molar concentrations of hexafluoroisopropanol and Cp* 2 HfF 2 6b in toluene (concentration of Cp* 2 HfF 2 14 mm). S23
24 Figure S37: van t Hoff plot of the equilibrium constants from the NMR titration of hexafluoroisopropanol and Cp* 2 HfF 2 6b in toluene. S24
25 Cp2TiF2 Cp2Hf F2 Cp2Zr F2 Cp*2Zr F2 Cp*2Hf F2 Cp*2TiF2 Ni( F) ( 2- C5NF4 Ni( F) ( 2- C5NF4)(PEt3)2 Pt ( F) { 2-C5NF2H( CF3)} Pd( F) ( 4-C5NF4 Comparisons of association constants and enthalpies of hydrogen bond formation ln K H/ kj mol -1 Chart S1. Histograms of ln K 300 and H (kj mol -1 ). L = PCy 3 for association with 4-fluorophenol. Complexes of group 4 in blue, complexes of group 10 in red. S25
26 Sample 19 F NMR spectra with increasing [H-bond donor] Figure S38: 19 NMR spectra of the titration of trans-ni(f)(2-c 5 F 4 N)(PEt 3 ) 2 1a as host and pyrrole as guest. Equivalents of pyrrole: a) 0 b) 1.31 c) 2.83 d) 4.35 e) S26
27 Figure S39: 19 NMR spectra of the titration of Cp 2 TiF 2 4a as host and 4-FC 6 H 4 OH as guest. Equivalents of 4- FC 6 H 4 OH: a) 0 b) 0.84 c) 2.21 d) 3.82 e) S27
28 Spectra of trans-[ni(f){c5nf3(nh2)}(pet3)2] 1c Figure S40: 500 MHz 1 H NMR spectrum of 1c in C 6 D 6 Figure S41: MHz 31 P{ 1 H} NMR spectrum of 1c in C 6 D 6 S28
29 Figure S42: MHz 19 F NMR spectrum of 1c in C 6 D 6 : above in aromatic region, below in metal fluoride region Figure S43: 1H- 31 P correlation NMR spectrum of 1c in C 6 D 6 S29
30 Electrostatic Potential Calculations DFT calculations were carried out with Gaussian 09, Revision D.01 S1 using the B3LYP S2,S3 hybrid-functional with the 6-31G(d) basis set for all atoms. After geometry optimisation, the molecular electrostatic potential surface (MEPS) of the compounds were calculated on the Bohr Å 3 electron density isosurface. In each case, the maximum and minimum value of electrostatic potential, E max and E min, were extracted from the MEPS and the α and β values determined using the following equations: α = 2.58 x 10-5 (E max/ E 0 ) x 10-3 E max /E 0 β = c (1.38 x 10-4 E min /E 0 ) x 10-2 E min /E 0 ) where c is a constant which is dependent on the H-bond acceptor functional group. S4 S30
31 UV/visible titration curves In the UV/vis experiments, a 150 μl sample of host solution (4.2 mm 4a or 3.33 mm 4b) was added to the appropriate number of wells in a Hellma 96-well quartz microplate and placed in a BMG Labtech POLARstar Omega microplate reader. An automated protocol script handled the addition of guest solution via internal syringe pump with additions of 8 3 μl followed by 8 6 μl and finally 8 10 μl. The concentration of guest was chosen to obtain a binding isotherm with >50% saturation. The specific [guest] used in each experiment can be seen in the binding isotherm for each titration shown below. Results were handled using Omega Mars software to extract absorbance values at three wavelengths (shown in figures below) and K a data obtained by fitting the experimental results to a binding isotherm using 14Allmaster, a macro based excel fitting program written by Christopher A. Hunter (University of Cambridge). The titration was fitted using 1:1 + non-specific interaction to account for the linear background increase caused by the tail of the 4- fluorophenol additions. Spectra and Binding isotherm for the titration of Cp 2 TiF 2 (4a) with 4-fluorophenol in 1,1,2,2- tetrachloroethane at 298 K Host = 4a 4.2 mm Guest = 4-Fluorophenol Figure S44: UV/vis spectra of the titration of 4a with 4-fluorophenol in TCE showing the change in absorption during the titration. Vertical dashed lines indicate the wavelengths monitored for binding S31
32 isotherm. S32
33 Figure S45:. Binding isotherm for titration at the 450, 460 and 470 nm. Ka = 2.3 ± 0.8 M -1 50% Bound Spectra and Binding isotherm for the titration of Cp* 2 TiF 2 (4b) with 4-fluorophenol in toluene at 298 K Host = 4b 3.3 mm Guest = 4-Fluorophenol Figure S46: UV/vis spectra of the titration of 4b with 4-fluorophenol in toluene showing the change in absorption during the titration. Vertical dashed lines indicate the wavelengths monitored for binding isotherm.. S33
34 Figure S47: Binding isotherm for titration measured at 480, 490 and 500 nm Ka = 27 ± 4 M -1 71% Bound S34
35 References (S1) Gaussian 09, Revision D.01, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc., Wallingford CT, (S2) Becke, A. D. J. Chem. Phys., 1993, 98, 5648 (S3) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B. 1988, 37, 785 (S4) Calero, C. S.; Farwer, J.; Gardiner, E. J.; Hunter, C. A.; Mackey, M.; Scuderi, S.; Thompson, S.; Vinter, J. G. Phys. Chem. Chem. Phys. 2013, 15, S35
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