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. 2021 Apr 28;86(9):6433–6448. doi: 10.1021/acs.joc.1c00279

Table 2. ΔΔG-Based Percentage Populations (pop), Values of the γ1–γ3 Angles (deg), Helicities of Trityl Chromophore, and Sequences of Cotton Effects (CEs) and Similarity Index (∑) Calculated for the Lowest Energy Conformers of 1, 4, 6, 10, 11, 14, 15, 18, and 20–22.

compd.a pop. γ1b γ2b γ3b helicityc CEsd ∑e
1 (38)f 37 67.69 –13.15 47.65 PMP ∓/– 0.97
4 (46)f 27 –41.80 –66.71 –34.96 MMM ± 0.92
6 (1)g 63 4.70 –63.15 –52.11 0MM ±/+ 0.95
10 (1)f 100 66.50 –11.31 49.05 PMP ∓/– 0.98
11 (56)f 59 66.14 42.20 37.34 PPP ∓/– 0.91
14 (1)f 78 6.55 –63.59 –51.80 PMM ±/+ 0.98
15 (20)g 31 64.95 –12.48 49.42 PMP ∓/– 0.95
18 (32)h 30 42.22 84.16 –25.96 PPM ±/+ 0.95
20 (22)h 30 43.58 55.81 52.07 PPP ∓/– 0.96
78.94 –28.17 37.85 PMP
21 (1)h 75 50.87 51.46 47.58 PPP ∓/– 0.85
–86.04 39.98 26.47 MPP
22 (3)i,j 28 11.74 69.89 –16.19 PPM ∓/– 0.97
a

The number of the lowest energy conformer is given in parentheses (conformers are numbered according to their appearance during conformational search).

b

γ = (O=)C–CTr–Cipso–Cortho (of the two possibilities the absolute values ≤ 90° has been chosen).

c

Helicity of the phenyl rings is defined as M (−90° < γ < 0°), P (0° < γ < 90°) or 0 (for γ angles deviating from zero by less than |5°|).

d

Calculated at the TD-M06-2X/6-311++G(2d,2p) level for the given the lowest energy conformer sequence of Cotton effects.

e

Similarity between ECD spectra: experimental and the calculated for the given lowest energy conformer.

f

Optimized at the B3LYP/6-311++G(d,p) level.

g

Optimized at the M06-2X/6-311++G(d,p) level.

h

Optimized at the B3LYP-GD3BJ/6-311G(d,p) level;

i

Optimized at the B3LYP/6-311G(d,p) level.

j

C2 symmetry.