Photostimulated Reduction of Nitriles by SmI 2. Supporting information
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- Σάρρα Βλαβιανός
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1 Photostimulated Reduction of Nitriles by SmI 2 Chintada Nageswara Rao and Shmaryahu Hoz * Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel shoz@mail.biu.ac.il Supporting information Table of contents (1) Complete reference 14 S2 (2) NBO charges S3 (3) Experimental setup for irradiation S4 (4) Spectral data: 1 H, 13 C NMR and HRMS (CI/EI) S5-S14 (5) Archive files S15-S42 S1
2 (1) Complete reference 14 Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, S2
3 (2) Table S1: NBO charges for SN; syn, clinal and anti conformations. syn C H H C H H C C N N Gas P THF anti C H H C H H C C N N Gas P THF S3
4 (3) Experimental setup for irradiation Figure S1 S4
5 (4) Spectral data: 1 H, 13 C NMR and HRMS (CI/EI) Crude reaction mixture, 1 H& 13 C (300&75 MHz, CDCl 3 ) NMR and HRMS (CI) of benylamine NH 2 S5
6 NH 2 calc.mass[m] + = obs.mass[m] + = S6
7 Crude reaction mixture, 1 H& 13 C (300&75 MHz, CDCl 3 ) NMR of 2- phenylethylamine NH 2 S7
8 Crude reaction mixture, 1 H& 13 C (300&75 MHz, CDCl 3 ) NMR and HRMS (CI) of octylamine NH 2 S8
9 NH 2 calc.mass[m+h] + = obs.mass[m+h] + = S9
10 Crude reaction mixture, 1 H& 13 C (300&75 MHz, CDCl 3 ) NMR and HRMS (CI) of isoindolone NH O S10
11 O NH calc.mass[m] + = obs.mass[m] + = S11
12 Crude reaction mixture, 1 H (300 MHz, CDCl 3 ) NMR and MS (EI) of α-amino-mtolunitrile NH 2 CN NH 2 CN calc.mass[m] + = obs.mass[m] + = S12
13 Crude reaction mixture, 1 H& 13 C (300&75 MHz, CDCl 3 ) NMR and HRMS (CI) of α-amino-p-tolunitrile NH 2 CN S13
14 NH 2 CN calc.mass[m] + = obs.mass[m] + = S14
15 (5) Archive files Gaussian Archives p-dcn In the gas phase p-dcn-b3lyp 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C8H4N2\ROZENTE\22-Dec- 2011\0\\#B3LYP/6-31+G*OPTnosymm\\1,4-Ph-dCN\\0,1\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \RMSD=9.852e- 09\RMSF=1.111e-04\Dipole= , , \Quadrupole= , , , , , \PG=C01 In THF p-dcn-b3lyp-thf 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C8H4N2\ROZENTE\22-Dec- 2011\0\\#B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\1,4-ph-dcn in THF\\0,1\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \RMSD= 3.611e-09\RMSF=6.238e-05\Dipole= , , \Quadrup ole= , , , , , \pg =C01 Radical anion p-dcn-radical anion-b3lyp 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C8H4N2(1-,2)\ROZENTE\22-Dec- 2011\0\\# B3LYP/6-31+G* OPT nosymm\\1,4-ph-dcn radicalanion\\-1,2\c, S15
16 31517, , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=9.329e-09\RMSF=6.150e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical anion in THF p-dcn-radical anion-b3lyp-thf 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C8H4N2(1-,2)\ROZENTE\22-Dec- 2011\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\1,4-ph-dcn radical anion in THF\\-1,2\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \ N, , , \\Version=EM64L-G09RevA.02\H F= \S2= \S2-1=0.\S2A= \RMSD=3.094e-09\RMSF=3. 189e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C8H o-dcn In the gas phase o-dcn-b3lyp 1\1\GINC-ELA\FOpt\RB3LYP\6-31+G(d)\C8H4N2\ROZENTE\30-Nov-2011\0\\# B3LYP/6-31+G* OPT nosymm\\1,2-ph-dcn-am1\\0,1\c, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \C, , , \C, , , \N, S16
17 , , \N, , , \\V ersion=ibm64-g09reva.02\hf= \rmsd=4.554e-09\rmsf=4.798e- 05\ Dipole= , , \Quadrupole= , , , , , \PG=C01 In THF o-dcn-b3lyp-scrf-thf 1\1\GINC-NANO02\FOpt\RB3LYP\6-31+G(d)\C8H4N2\ROZENTE\01-Dec- 2011\0\\#B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\1,2-ph-dcn in THF\\0,1\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=EM64 L-G09RevA.02\HF= \RMSD=4.391e-09\RMSF=1.388e-04\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical anion o-dcn-radical anion-b3lyp 1\1\GINC-ARMON\FOpt\UB3LYP\6-31+G(d)\C8H4N2(1-,2)\ROZENTE\30-Nov- 2011\0\\# B3LYP/6-31+G* OPT nosymm\\1,2-ph-dcn radicalanion\\-1,2\c, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=IBM64-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=9.733e-09\RMSF=2.244e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical anion in THF o-dcn-radical anion-b3lyp-thf 1\1\GINC-NANO02\FOpt\UB3LYP\6-31+G(d)\C8H4N2(1-,2)\ROZENTE\01-Dec \0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\1,2-phdcn radical anion in THF\\-1,2\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=EM64L-G09RevA.0 S17
18 2\HF= \S2= \S2-1=0.\S2A= \RMSD=3.221e- 09\RMSF=1.920e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 m-dcn In the gas phase m-dcn-b3lyp 1\1\GINC-ESHEL\FOpt\RB3LYP\6-31+G(d)\C8H4N2\ROZENTE\30-Nov-2011\0\\# B3LYP/6-31+G* OPT nosymm\\1,3-ph-dcn\\0,1\c, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \\V ersion=ibm64-g09reva.02\hf= \rmsd=5.535e-09\rmsf=1.971e- 05\Dipole= , , \Quadrupole= , , , , , \PG=C01 In THF m-dcn-b3lyp-scrf-thf 1\1\GINC-NANO02\FOpt\RB3LYP\6-31+G(d)\C8H4N2\ROZENTE\01-Dec- 2011\0\\#B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\1,3-ph- dcn\\0,1\c, , , \c, , , \c, , , \c, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \RMSD=2.785e-09\RMSF=1.603e-04\Dipole= , , \Quadrupole= , , , ,- Radical anion m-dcn-radical anion-b3lyp S18
19 1\1\GINC-ESHEL\FOpt\UB3LYP\6-31+G(d)\C8H4N2(1-,2)\ROZENTE\30-Nov- 2011\0\\# B3LYP/6-31+G* OPT nosymm\\1,3-ph-dcn radical anion\\-1,2\c, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \\Version=IBM64-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=3.242e-09\RMSF=4.506e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical anion in THF m-dcn-radical anion-b3lyp-thf 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C8H4N2(1-,2)\ROZENTE\01-Dec- 2011\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\1,3-ph-dcn radical anion in THF\\-1,2\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09RevA.02\HF = \S2= \S2-1=0.\S2A= \RMSD=7.054e-09\RMSF=2.0 55e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C8H4N2)]\ In the gas phase BN-B3LYP 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C7H5N1\ROZENTE\30-Nov- 2011\0\\#B3LYP/6-31+G*OPTnosymm\\Ph-CN\\0,1\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \C, , , S19
20 80805\N, , , \H, , , \\Version=EM64L-G09RevA.02\HF= \RMSD=9.254 e-09\rmsf=9.744e-05\dipole= , , \quadrupole= , , , , , \PG=C0 1 [X(C7H5N1)]\\@ In THF BN-B3LYP-SCRF-THF 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C7H5N1\ROZENTE\01-Dec- 2011\0\\#B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\ph-cn in THF\\0,1\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \\Version=EM64L-G09RevA.02\HF= \RMSD=7.442e- 09\RMSF=1.270e-04\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C7H5N1)]\\@ Radical anion BN-radical anion-b3lyp 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C7H5N1(1-,2)\ROZENTE\01-Dec- 2011\0\\# B3LYP/6-31+G* OPT nosymm\\ph-cn radical anion\\-1,2\c, , , \c, , , \ C, , , \C, , , \C, , , \C, , , \H, , , \ H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \\Version=EM64L-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=4.830e-09\RMSF=6.90 6e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C7H5N1)] \\@ Radical anion in THF BN-radical anion-b3lyp-thf 1\1\GINC-NANO02\FOpt\UB3LYP\6-31+G(d)\C7H5N1(1-,2)\ROZENTE\01-Dec- 2011\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\ph-cn radical anion in THF\\-1,2\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, S20
21 31, , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \\Ve rsion=em64l-g09reva.02\hf= \s2= \s2-1=0.\s2a= \RMSD=4.245e-09\RMSF=4.448e-05\Dipole= , , \ Quadrupole= , , , , , \PG=C01 In the gas phase SN-B3LYP 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C4H4N2\ROZENTE\25-Dec- 2011\0\\#B3LYP/6-31+G*OPT\\CN-CH2-CH2-CN\\0,1\C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=EM64L-G09RevA.0 2\State=1-A\HF= \RMSD=2.952e-09\RMSF=1.243e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 In THF SN-B3LYP-THF 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C4H4N2\ROZENTE\25-Dec- 2011\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\cn-ch2- CH2-CN in THF\\0,1\C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \RMSD=5.537e- 09\RMSF=2.356e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical anion SN-radical anion-b3lyp 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C4H4N2(1-,2)\ROZENTE\25-Dec- 2011\0\\#B3LYP/6-31+G* OPT\\CN-CH2-CH2-CN radical anion\\-1,2\c, , , \H, , ,- S21
22 \H, , , \C, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=EM64L- G09RevA.02\State=2-A\HF= \S2= \S2-1=0.\S 2A=0.75\RMSD=5.352e-09\RMSF=2.234e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical anion in THF SN-radical anion-b3lyp-thf 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C4H4N2(1-,2)\ROZENTE\25-Dec- 2011\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\cn-ch2- CH2-CNradical anion in THF\\-1,2\C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=4.955e-09\RMSF=1.653e-04\Dipo le= , , \quadrupole= , , , , , \pg=c01 In the gas phase trans-sn-b3lyp 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C4H4N2\ROZENTE\25-Dec- 2011\0\\#B3LYP/6-31+G*OPT\\trans-CN-CH2-CH2-CN\\0,1\C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=EM64L-G09 RevA.02\State=1-A\HF= \RMSD=6.290e-09\RMSF=1.020e-04\Dipole = , , \Quadrupole= , , , , , \PG=C01 In THF S22
23 trans-sn-b3lyp-thf 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C4H4N2\ROZENTE\26-Dec- 2011\0\\#B3LYP/6-31+G*OPT SCRF=(PCM, Solvent=THF) nosymm\\trans-cn- CH2-CH2-CN in THF\\0,1\C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \RMSD=8.497e- 09\RMSF=9.916e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X Radical anion trans-sn-radical anion-b3lyp 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C4H4N2(1-,2)\ROZENTE\26-Dec- 2011\0\\# B3LYP/6-31+G* OPT nosymm\\trans-cn-ch2-ch2-cn radical anion\\- 1,2 \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=3.899e-09\RMSF=1.985e-04\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical anion in THF trans-sn-radicalanion-b3lyp-thf 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C4H4N2(1-,2)\ROZENTE\26-Dec- 2011\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\trans-cn- CH2-CH2-CN radical anion in THF\\-1,2\C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \C, , , \N, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=5.142e-09\RMSF=6.848e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 In the gas phase PN-B3LYP S23
24 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C8H7N1\ROZENTE\30-Nov- 2011\0\\#B3LYP/6-31+G* OPT nosymm\\ph-ch2-cn\\0,1\c, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \RMSD=8.730e- 09\RMSF=1.251e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 In THF PN-B3LYP-SCRF-THF 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C8H7N1\ROZENTE\01-Dec- 2011\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\ph-ch2-cn inthf\\0,1\c, , , \c, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \RMSD=4.844e-09\RMSF=2.468e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical anion PN-radical anion-b3lyp 1\1\GINC-NANO02\FOpt\UB3LYP\6-31+G(d)\C8H7N1(1-,2)\ROZENTE\01-Dec- 2011\0\\# B3LYP/6-31+G* OPT nosymm\\ph-ch2-cn radical anion\\-1,2\c, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , S24
25 74\H, , , \H, , , \H, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \S2 = \S2-1=0.\S2A= \RMSD=4.152e-09\RMSF=1.095e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical anion in THF PN-radical anion-b3lyp-thf 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C8H7N1(1-,2)\ROZENTE\01-Dec- 2011\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\ph-ch2-cn radical anion in THF\\-1,2\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \\Version=EM6 4L-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=3.201e-09\RMSF=2.320e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 In the gas phase HC-B3LYP 1\1\GINC-NANO01\FOpt\RB3LYP\6-31+G(d)\C8H15N1\ROZENTE\05-Dec- 2011\0\\#B3LYP/6-31+G* OPT nosymm\\c7- CN\\0,1\C, , , \H, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \ H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, S25
26 685, , \N, , , \\Version=EM64L-G09RevA.02\HF= \RMSD=5.171e- 09\RMSF=3.404e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 In THF HC-B3LYP-SCRF-THF 1\1\GINC-NANO02\FOpt\RB3LYP\6-31+G(d)\C8H15N1\ROZENTE\06-Dec- 2011\0\\#B3LYP/6-31+G* OPT SCRF=(PCM,Solvent=THF) nosymm\\c7-cn in THF\\0,1\C, , , \H, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \RMSD=9.560e-09\RMSF=6.034e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical anion HC-radical anion-b3lyp 1\1\GINC-NANO02\FOpt\UB3LYP\6-31+G(d)\C8H15N1(1-,2)\ROZENTE\05-Dec- 2011\0\\# B3LYP/6-31+G* OPT nosymm\\c7-cn radical anion\\-1,2\c, , , \H, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09RevA.02\HF= \S2= \S2-1=0.\S2A=0.75\RMSD=6.425e-09\RMSF=9.973e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 S26
27 Radical anion in THF HC-radical anion-b3lyp-scrf-thf 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C8H15N1(1-,2)\ROZENTE\06-Dec- 2011\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\c7-cn radical anion in THF\\-1,2\C, , , \H, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \H, , , \H, , , \C, , , \N, , , \\Version=EM64L-G09R eva.02\hf= \s2= \s2-1=0.\s2a= \rmsd=8.882e-09\ RMSF=8.839e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 [ X(C8H15N1)]\\@ Radical in THF α-amino-p-tolunitrile-radical-b3lyp-thf 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C8H7N2(2)\ROZENTE\11-Jan- 2012\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\1,4-ph- CNCH-NH2-radical in THF\\0,2\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \H, , , \H, , , \H, S27
![9142129\pg=c01 [X(C8H7N2)]\\@ Radical in THF α-amino-p-tolunitrile-radical-b3lyp-thf 1\1\GINC-NANO02\FOpt\UB3LYP\6-31+G(d)\C8H7N2(2)\ROZENTE\11-Jan- 2012\0\\#B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF)](/docs-images/92/109954950/images/28-1.jpg "nosymm\\1,4-ph- CNCH2-NH-radical in THF\\0,2\C,0.2195440598,- 0.3482004976,0.5609901257\C,1.0935102246,- 0.0201395023,1.6089282411\C,1.957008722,1.0677355713,1.5053775715 \C,1.9537448834,1.")
28 631, , \\Version=EM64L-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=8.049e-09\RMSF=2.989e-05\Dipo le= , , \quadrupole= , , , , , \pg=c01 Radical in THF α-amino-p-tolunitrile-radical-b3lyp-thf 1\1\GINC-NANO02\FOpt\UB3LYP\6-31+G(d)\C8H7N2(2)\ROZENTE\11-Jan- 2012\0\\#B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\1,4-ph- CNCH2-NH-radical in THF\\0,2\C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \ H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=9.418e-09\RMSF=1.234e-05\Dipol e= , , \quadrupole= , , , , , \PG=C01 Radical in THF α-amino-p-tolunitrile--radical-b3lyp-thf 1\1\GINC-NANO02\FOpt\UB3LYP\6-31+G(d)\C8H7N2(2)\ROZENTE\11-Jan- 2012\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\1,4-ph- CNHCH-NH-radical\\0,2\C, , , \C, , , \C, , , \C, , , \C S28
29 , , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevA.02\HF= \S2= \S2-1=0.\S2A= \RMSD=6.016e-09\RMSF=7.405e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 Radical in THF 1,4-Ph-CH=NCH-NH-radical-B3LYP-THF 1\1\GINC-NANO01\FOpt\UB3LYP\6-31+G(d)\C8H7N2(2)\ROZENTE\11-Jan- 2012\0\\# B3LYP/6-31+G* OPT SCRF=(PCM, Solvent=THF) nosymm\\1,4-ph- CH=NCH-NH-radical in THF\\0,2\C, , , \C, , , \C, , , \C, , , \ C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \N, , , \H, , , \C, , , \N, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevA.02\HF= \S2 = \S2-1=0.\S2A= \RMSD=6.259e-09\RMSF=1.647e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 S29
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