Selective formation of a zwitterion adduct and. N-benzyl cyclic guanidine under dry and wet
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1 Supporting Information for Selective formation of a zwitterion adduct and bicarbonate salt in the efficient CO 2 fixation by N-benzyl cyclic guanidine under dry and wet conditions Yoshiaki Yoshida, Naoto Aoyagi and Takeshi Endo* Address: Molecular Engineering Institute, Kindai University, 11-6 Kayanomori, Iizuka, Fukuoka , Japan Takeshi Endo - tendo@moleng.fuk.kindai.ac.jp *Corresponding author DFT computational results, FTIR-ATR, and NMR spectra of 1, 2 and 3 Table of contents 1. Energy and Cartesian Coordinates of the Optimized Geometries 1-1. For 1, S For 2, S For 3, S9 2. Spectral copies of FTIR-ATR and solid-state 13 C-CPMAS NMR data H NMR spectra of (a) 1 observed in DMSO-d 6, (b) 3' prepared with 2 and D 2 O observed in D 2 O, and (c) 3 prepared with 1 under wet condition observed in D 2 O, S C NMR spectra of (a) 1 observed in DMSO-d 6, (b) 3' prepared with 2 and D 2 O observed in D 2 O, and (c) 3 prepared with 1 under wet condition observed in D 2 O, S FTIR-ATR spectrum of 1, S (a) FTIR-ATR and (b) 13 C-CPMAS NMR spectra of 2, S (a) FTIR-ATR and (b) 13 C-CPMAS NMR spectra of 3, S16 S1
2 1-1 Energy and Cartesian Coordinates of the Optimized Geometries for 1 SPARTAN 'O6 Mechanics Program: (PC/x86) Release 127 Reading coordinates from previous archive Adjusted 2 (out of 78) low frequency modes Mechanics CPU Time : 000:00:00.2 SPARTAN 'O6 Quantum Mechanics Program: (PC/x86) Release 127v3 Job type: Geometry optimization. Method: RB3LYP Basis set: 6-31G(D) Number of shells: 78 Number of basis functions: 221 SCF model: A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Optimization: Step Energy Max Grad. Max Dist S2
3 Program Wall Time: 2:02:06.0 Quantum Calculation CPU Time : 001:18:11.4 SPARTAN 'O6 Semi-Empirical Program: (PC/x86) Release 127 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A Memory Used: Mb Semi-Empirical Program CPU Time : 000:00:00.3 SPARTAN '06 Properties Program: (PC/x86) Release 127 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Electrons: 94 S3
4 Cartesian Coordinates (Angstroms) Atom X Y Z C C N N N N H H N N H H C C H H H H C C H H H H C C H H H H C C C C C C C C C C C C H H H H H H H H H H Point Group = C1 Order = 1 Nsymop = 1 S4
5 1-2 Energy and Cartesian Coordinates of the Optimized Geometries for 2 SPARTAN 'O6 Mechanics Program: (PC/x86) Release 127 Reading coordinates from previous archive Adjusted 2 (out of 87) low frequency modes Mechanics CPU Time : 000:00:00.3 SPARTAN 'O6 Quantum Mechanics Program: (PC/x86) Release 127v3 Job type: Geometry optimization. Method: RB3LYP Basis set: 6-31G** Number of shells: 103 Number of basis functions: 305 SCF model: A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Optimization: Step Energy Max Grad. Max Dist S5
6 Program Wall Time: 8:37:45.0 S6
7 Quantum Calculation CPU Time : 006:51:21.5 SPARTAN 'O6 Semi-Empirical Program: (PC/x86) Release 127 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A Memory Used: Mb Semi-Empirical Program CPU Time : 000:00:00.5 SPARTAN '06 Properties Program: (PC/x86) Release 127 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Electrons: 116 Cartesian Coordinates (Angstroms) Atom X Y Z C C N N N N C C H H H H C C H H H H N N H H C C H H S7
8 14 H H H H C C C C C C C C C C C C H H H H H H H H H H C C O O O O Point Group = C1 Order = 1 Nsymop = 1 S8
9 1-3 Energy and Cartesian Coordinates of the Optimized Geometries for 3 SPARTAN 'O6 Mechanics Program: (PC/x86) Release 127 Reading coordinates from previous archive Adjusted 4 (out of 96) low frequency modes Mechanics CPU Time : 000:00:00.2 SPARTAN 'O6 Quantum Mechanics Program: (PC/x86) Release 127v3 Job type: Geometry optimization. Method: RB3LYP Basis set: 6-31G(D) Number of shells: 98 Number of basis functions: 285 SCF model: A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization Optimization: Step Energy Max Grad. Max Dist S9
10 Program Wall Time: 1:22:40.0 Quantum Calculation CPU Time : 001:21:43.0 SPARTAN 'O6 Semi-Empirical Program: (PC/x86) Release 127 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A Memory Used: Mb Semi-Empirical Program CPU Time : 000:00:00.4 SPARTAN '06 Properties Program: (PC/x86) Release 127 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Electrons: 126 Cartesian Coordinates (Angstroms) Atom X Y Z C C O O H H O O O O S10
11 6 N N C C N N N N H H C C H H H H C C H H H H C C H H H H 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 Point Group = C1 Order = 1 Nsymop = 1 S11
12 H NMR spectra of (a) 1 observed in DMSO-d 6, (b) 3' prepared with 2 and D 2 O observed in D 2 O, and (c) 3 prepared with 1 under wet condition observed in D 2 O. S12
13 C NMR spectra of (a) 1 observed in DMSO-d 6, (b) 3' prepared with 2 and D 2 O observed in D 2 O, and (c) 3 prepared with 1 under wet condition observed in D 2 O. S13
14 2-3. FTIR-ATR spectrum of 1 S14
15 2-4. (a) FTIR-ATR and (b) 13 C-CPMAS NMR spectra of 2 (a) FTIR-ATR spectrum (b) 13 C-CPMAS NMR S15
16 2-5. (a) FTIR-ATR and (b) 13 C-CPMAS NMR spectra of 3 (a) FTIR-ATR spectrum (b) 13 C-CPMAS NMR S16
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