Solution Behavior and Structural Properties of Cu(I) Complexes Featuring m-terphenyl Isocyanides
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1 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 R. Fox, Arnold L. Rheingold and Joshua S. Figueroa* Contribution from the Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, Mail Code 0358, La Jolla, California Contents S1 Spectroscopic Data for Isocyanide Exchange Reactions S-2 S2 Input and Results of Computational Studies..S-8 S-1
2 S1. Spectroscopic Data for Isocyanide Exchange Reactions. S1.1 Preparation of Samples for Isocyanide Exchange Reactions. S Reaction between ClCu(CNAr Mes2 ) 2 and 1.0 equiv CNAr Mes2. To a sample of ClCu(CNAr Mes2 ) (0.015 g, mmol) in C 6 D 6 (0.8 ml) was added a C 6 D 6 solution of CNAr Mes2 (0.006 g, mmol, 0.5 ml). The reaction mixture was transferred to an NMR tube for acquisition of 1 H NMR spectra. Once the 1 H NMR experiments were completed, the sample was taken back into the glovebox and transferred to a solution IR cell for acquisition of FTIR spectra. An identical sample was prepared using CD 2 Cl 2 as the solvent for acquisition of variable temperature NMR spectra. S Reaction between ClCu(CNAr Mes2 ) 2 and 2.0 equiv CNAr Mes2. To a sample of ClCu(CNAr Mes2 ) (0.015 g, mmol) in CD 2 Cl 2 (0.8 ml) was added a CD 2 Cl 2 solution of CNAr Mes2 (0.013 g, mmol, 0.5 ml). The reaction mixture was transferred to an NMR tube for acquisition of 1 H NMR spectra. S1.2 - Representative 1 H NMR Spectra for Isocyanide Exchange Reactions. S1.2.1 Supplemental 1 H NMR data in for CNAr Mes2 and ClCu(CNAr Mes2 ) 2. CNAr Mes2 1 H NMR (300.0 MHz, C 6 D 6, 20 C) = 6.96 (t, 1H, J = 8 Hz, p-ph), 6.85 (s, 4H, m- Mes), 6.84 (d, 2H, J = 8 Hz, m-ph), 2.16 (s, 6H, p-ch 3 ), 2.05 (s, 12H, o-ch 3 ) ppm. 1 H NMR (400.1 MHz, CD 2 Cl 2, 20 C) = 7.54 (t, 1H, J = 8 Hz, p-ph), 7.22 (d, 2H, J = 8 Hz, m-ph), 6.99 (s, 4H, m-mes), 2.34 (s, 6H, p-ch 3 ), 2.01 (s, 12H, o-ch 3 ) ppm. ClCu(CNAr Mes2 ) 2 1 H NMR (300.0 MHz, C 6 D 6, 20 C) = 6.92 (t, 2H, J = 8 Hz, p-ph), 6.82 (s, 8H, m-mes), 6.79 (d, 4H, J = 8 Hz, m-ph), 2.19 (s, 12H, p-ch 3 ), 2.01 (s, 24H, o-ch 3 ) ppm. 1 H NMR (400.1 MHz, CD 2 Cl 2, 20 C) = 7.58 (t, 2H, J = 8 Hz, p-ph), 7.23 (d, 4H, J = 8 Hz, m-ph), 6.95 (s, 8H, m-mes), 2.32 (s, 12H, p-ch 3 ), 1.97 (s, 24H, o-ch 3 ) ppm. S-2
3 Figure S H NMR spectrum of ClCu(CNAr Mes2 ) CNAr Mes2 mixture at 20 C (C 6 D 6, 300 MHz). Figure S H NMR spectrum of ClCu(CNAr Mes2 ) CNAr Mes2 mixture at 20 C (CD 2 Cl 2, 400 MHz). S-3
4 Figure S H NMR spectrum of ClCu(CNAr Mes2 ) CNAr Mes2 mixture at 20 C (CD 2 Cl 2, 400 MHz). Figure S H NMR spectrum of ClCu(CNAr Mes2 ) CNAr Mes2 mixture at -40 C (CD 2 Cl 2, 400 MHz). S-4
5 Figure S H NMR spectrum of ClCu(CNAr Mes2 ) 2 at -60 C (CD 2 Cl 2, 400 MHz). S1.3 Representative Solution FTIR Spectra for Isocyanide Exchange Reactions. Figure S1.6. Solution FTIR spectrum of 1.0 CNAr Mes2 in C 6 D 6. S-5
6 Figure S1.7. Solution FTIR spectrum of ClCu(CNAr Mes2 ) 2 mixture in C 6 D 6. Figure S1.8. Solution FTIR spectrum of 1:1 ClCu(CNAr Mes2 ) 2 /CNAr Mes2 mixture in C 6 D 6. S-6
7 Figure S1.9. Solution FTIR spectrum of ClCu(CNAr Mes2 ) 2 /1.0 CNAr Mes2 reaction between [(THF)Cu(CNAr Mes2 ) 3 ]OTf and LiCl. mixture in C 6 D 6 produced from the Figure S1.10. Solution FTIR spectrum of ClCu(CNAr Mes2 ) 2 /1.0 CNAr Mes2 reaction between [(THF)Cu(CNAr Mes2 ) 3 ]OTf and [NBu 4 ]Cl. mixture in C 6 D 6 produced from the S-7
8 S2 Input and Results of Computational Studies. S2.1 Hardware Specifics. DFT calculations were performed on a home-built 72-CPU (1 x 8 master, 8 x 8 slave) Rocks 4.3 Linux cluster featuring Intel Xeon E5335 Quad-Core 2.00GHz processors. Job control was implemented with the Sun Grid Engine v S2.2 Input Files. S2.2.1 Input for [( 1 -C-C 6 H 6 )Cu(CNAr Ph2 ) 3 ] + $ADFBIN/adf -n8 \ <<< " TITLE CuL3 C6H6 adduct using terphenyl ligands MAXMEMORYUSAGE 7000 RELATIVISTIC ZORA RESTRICTED CHARGE 1 0 SCF DIIS XC LDA VWN GGA Becke Perdew SYMMETRY NOSYM ATOMS Cu C C C C C C C C C C C C N C C C C C C C H H H H H S-8
9 H C N C C C C C C C C C C C C C C C C C C H H H H H H C N C C C C C C C C C C C C C C C C C C H H H H H H C C C C C C H H H H S-9
10 H H H H H H H H H H H H H H H H H H H H H H H GEOMETRY GO BASIS type TZ2P core none INPUT S2.2.2 Input for [Cu(CNAr Ph2 ) 3 ] + $ADFBIN/adf -n8 \ <<< " TITLE CuL3 C6H6 adduct using terphenyl ligands with no C6H6 MAXMEMORYUSAGE 7000 RELATIVISTIC ZORA RESTRICTED CHARGE 1 0 SCF DIIS XC LDA VWN GGA Becke Perdew SYMMETRY NOSYM ATOMS H S-10
11 H H H H H C H H C H C C C H C C H C C C H C H C H C C C C C C C C C H C N C C H C C C C H C C H N H C C H Cu H H C H C C H H C S-11
12 C C C H C H H C H N H C C H C C H C C C C H H C H C C C H C C C H H C H GEOMETRY GO BASIS type TZ2P core none INPUT S2.2.3 Input for C 6 H 6 $ADFBIN/adf -n8 \ <<< " TITLE C6H6 MAXMEMORYUSAGE 7000 RELATIVISTIC ZORA RESTRICTED S-12
13 CHARGE 0 0 SCF DIIS XC LDA VWN GGA Becke Perdew SYMMETRY NOSYM ATOMS C C C C C C H H H H H H GEOMETRY GO BASIS type TZ2P core none INPUT S2.3 Results S2.3.1 Results for [( 1 -C-C 6 H 6 )Cu(CNAr Ph2 ) 3 ] + : Optimized Cartesian coordinates. Molecular structure is displayed in text. 1.Cu C C C C C C C C C C C C N C C S-13
14 17.C C C C C H H H H H H C N C C C C C C C C C C C C C C C C C C H H H H H H C N C C C C C C C C C C C C C C C C C C H H H H H H S-14
15 80.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 S-15
16 S2.3.2 Results for [Cu(CNAr Ph2 ) 3 ] + : Optimized Cartesian coordinates. Figure S2.1. DFT minimized molecular structure of model [Cu(CNAr Ph2 ) 3 ] +. Selected bond distances (Å) and angles ( ). Cu1-C1 = 1.884; Cu1-C2 = 1.887; Cu1-C3 = 1.893; d(c N) av = 1.172±0.002; C1-Cu1-C2 = 123.2; C1-Cu1-C3 = 122.6; C2-Cu1-C3 = ( C iso -Cu-C iso ) = Numbering scheme follows that of the X-ray structure for [( 1 -C-C 6 H 6 )Cu(CNAr Mes2 ) 3 ]OTf. 1.H H H H H H C H H C H C C C H C C H C C C H C H C H C S-16
17 28.C C C C C C C C H C N C C H C C C C H C C H N H C C H Cu H H C H C C H H C C C C H C H H C H N H C C H C C H C C C C H H C H C S-17
18 91.C C H C C C H H C H S2.3.3 Results for C 6 H 6 : Optimized Cartesian coordinates. 1.C C C C C C H H H H H H S2.4 Calculation of H SCF for the reaction C 6 H 6 + [Cu(CNAr Ph2 ) 3 ] + [( 1 -C- C 6 H 6 )Cu(CNAr Ph2 ) 3 ] +. H SCF = TBE Products TBE reactants, where TBE = total bonding energy. Model TBE (kcal/mol) [( 1 -C-C 6 H 6 )Cu(CNAr Ph2 ) 3 ] [Cu(CNAr Ph2 ) 3 ] C 6 H H SCF kcal/mol S-18
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