Supplementary Materials: The electronic effect on the molecular motion of aromatic amides: combined studies by VT- NMR and quantum calculations
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1 Supplementary Materials: The electronic effect on the molecular motion of aromatic amides: combined studies by VT- NMR and quantum calculations Scheme S1. N,N-diethylamide derivatives (1)-(4) synthesis by Oxalyl Chloride (a) HO O HO O 1-naphthoic acid (1) pyrene-1-carboxylic acid (2) (b) O Cl Cl O Oxalyl dichloride (c) NH Diehtylamine 1
2 Scheme S2. Varying the Dihedral angle of C-C-N-C (α, β) on Aryl-CO bond and N-C bond. (a) α (b) β Scheme S3. Angles of Amide Structure γ O N δ 2
3 45 95 NCDEA PCDEA Figure S1. 2D-EXSY spectra of N,N-diethylamide derivateves (1),(2) (in unit of ppm in chemical shifts) 3
4 20 TS 1 15 TS 2 Energy (kcal) GS 1 GS Scan Coordinates(degrees) (a) Aryl-CO rotation Energy (kcal) TS TS 1 2 GS GS Scan Coordinates(degrees) (b) C-N rotation Figure S2. The Potential Energy Surface Graph of Aryl-CO (a) and C-N (b) rotation on NCDEA 4
5 Energy (kcal) TS 1 TS 2 GS 1 GS Scan Coordinates(degrees) (a) Aryl-CO rotation TS 1 TS 2 Energy (kcal) GS 2 GS Scan Coordinates(degrees) (b) C-N rotation Figure S3. The Potential Energy Surface Graph of Aryl-CO (a) and C-N (b) rotation on PCDEA 5
6 GS1 α= β= γ=1.99 δ=94.12 GS2 α= β= γ=-0.75 δ= TS2 (QST3) α= β= γ=-6.44 δ=6.61 Aryl-CO bond 6
7 GS1 α=87.32 β=78.69 γ= δ= GS2 α=88.60 β=80.57 γ=0 δ=75.56 TS1 (QST3) α=54.84 β=62.76 γ= δ= TS2 (QST3) α=62.82 β=54.84 γ=64.99 δ=1.94 C-N bond NCDEA 7
8 GS1 α= β= γ=1.99 δ=93.88 GS2 α= β= γ=-0.34 δ= TS2 (QST3) α= β= γ=-6.82 δ=6.58 Aryl-CO bond 8
9 GS1 α=86.38 β=77.57 γ=-0.57 δ= GS2 α=88.11 β=78.77 γ=0 δ=71.66 TS1 (QST3) α=54.52 β=61.69 γ=64.92 δ= TS2 (QST3) α=62.65 β=54.82 γ= δ=2.66 C-N bond PCDEA Figure S4. Structure of ground state and transition states (QST3) of Aryl-CO bond and C-N bond in NCDEA and PCDEA 9
10 Table Table S1. Comparisons of Gibbs Free energy of Variable Temperature 1 H NMR with those of Scan cooridnates calculated with gaussian09 program. Variable Temperature 1 H NMR Gaussian09 (Scan coordinates*) Compound Bond ΔG /kcal mol -1 ΔG /kcal mol -1 NCDEA C-N / Aryl-CO /23.13 Aryl-CO /13.96 PCDEA C-N / Aryl-CO /23.13 Aryl-CO /13.11 *Two Transition states are assumed in Scan coordinates Table S2. The imaginary frequency on NCDEA and PCDEA Aryl-CO bond rotation The concerted Aryl-CO/C-N bond rotation Compound 1TS 2TS (QST3) 1TS (QST3) 2TS (QST3) NCDEA None PCDEA None *(in unit of cm -1 ) 10
11 Table S3. Experimental and Theoretical Gibbs free energy of Aryl-CO bond in NCDEA 2TS Experimental Analysis (Variable Temperature 1 H NMR) Theoretical Analysis (Gaussian09 program) ΔG /kcal mol -1 2TS ΔG /kcal mol * (1: -60 2: 60 3: 180 ) Scan coordinates QST3 optimization Not Corresponding to Aryl-CO bond because of the number of frequency Not Corresponding to Aryl-CO bond because of the number of frequency Not Corresponding to Aryl-CO bond because of the number of frequency Not Corresponding to Aryl-CO bond because of the number of frequency 11
12 Table S4. Experimental and Theoretical Gibbs free energy of Aryl-CO bond in PCDEA 2TS Experimental Analysis (Variable Temperature 1 H NMR) Theoretical Analysis (Gaussian09 program) ΔG /kcal mol -1 2TS ΔG /kcal mol * (1: -60 2: 60 3: 180 ) Scan coordinates QST3 optimization Not Corresponding to Aryl-CO bond because of the number of frequency Table S5. Structure data of 2TS (diethyl-rotated conformers) of Aryl-CO bond in NCDEA and PCDEA 12
13 (a) NCDEA α β γ δ Not Corresponding to Aryl-CO bond because of the number of frequency 23 Not Corresponding to Aryl-CO bond because of the number of frequency Not Corresponding to Aryl-CO bond because of the number of frequency 33 Not Corresponding to Aryl-CO bond because of the number of frequency 13
14 (b) PCDEA α β γ δ Not Corresponding to Aryl-CO bond because of the number of frequency
15 Table S6. Experimental and Theoretical Gibbs free energy of C-N bond in NCDEA Experimental Analysis (Variable Temperature 1 H NMR) Theoretical Analysis (Gaussian09 program) ΔG /kcal mol -1 2TS ΔG /kcal mol QST3 optimization
16 Table S7. Experimental and Theoretical Gibbs free energy of C-N bond in PCDEA Experimental Analysis (Variable Temperature 1 H NMR) Theoretical Analysis (Gaussian09 program) ΔG /kcal mol -1 2TS ΔG /kcal mol QST3 optimization
17 Table S8. Structure data of 2TS (diethyl-rotated conformers) of C-N bond in NCDEA and PCDEA (a) NCDEA 2TS α β γ δ
18 (b) PCDEA 2TS α β γ δ
19 Table S9. Structure data of TS of the concerted Aryl-CO/C-N bond in NCDEA and PCDEA Experimental Analysis (Variable Temperature 1 H NMR) 2D Theoretical Analysis (Gaussian09 program) ΔG /kcal mol -1 TS ΔG /kcal mol NCDEA PCDEA Table S10. Structure data of TS of the concerted Aryl-CO/C-N bond of 2D PES in NCDEA and PCDEA TS α β γ δ NCDEA PCDEA Table S11. Electron density of rotating bond Electron density( e /Bohr 3 ) NCDEA PCDEA aryl-co C-N/aryl-CO Aryl-CO C-N/aryl-CO GS TS GS TS GS TS GS TS
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