Table 5. Computed Dihedral Angles for Chromen, E and Z Chalcone Isomers Using DFT(B3LYP) and 6-311G (d,p) Basis Set Using Geometry-Optimized Structures Given without Parentheses and Dihedral Angles According to the Procedure (GO + DC) between Parentheses.
| chromen | C6–C5–C4–C3 | C3–C2–C1–C7 | C7–C8–C9–O |
|---|---|---|---|
| (5,6) | 4.405 | 172.977 | –11.388 |
| (4.345) | (172.974) | (−11.378) | |
| (5,7) | 4.250 | 172.160 | –12.068 |
| (4.202) | (172.089) | (−12.069) | |
| (5,8) | 3.982 | 172.439 | –13.062 |
| (3.942) | (172.312) | (−12.845) | |
| (5,8a) | 4.647 | 165.689 | –6.115 |
| (4.627) | (165.609) | (−5.155) | |
| (6,7) | 4.634 | 171.672 | –10.889 |
| (4.572) | (171.622) | (−10.832) | |
| (6,8) | 4.209 | 172.112 | –11.999 |
| (4.167) | (172.008) | (−11.802) |
| chalcone | C6–C1–C7–C8 | C7–C8–C9–O | C8–C9–C10–C11 |
|---|---|---|---|
| E (2,3) | 28.298 | 6.741 | 8.492 |
| (31.123) | (7.949) | (10.140) | |
| E (2,4) | 21.367 | 4.172 | 6.903 |
| (24.478) | (5.144) | (8.203) | |
| E (2,5) | 22.940 | 3.360 | 4.609 |
| (25.501) | (3.592) | (4.921) | |
| E (2,6) | –42.656 | –3.423 | 1.269 |
| (−43.988) | (4.017) | (9.411) | |
| E (3,4) | –1.213 | –0.465 | –0.025 |
| (0.216) | (1.835) | (5.107) | |
| E (3,5) | 1.880 | 2.329 | 4.996 |
| (2.433) | (3.432) | (7.605) | |
| Z (2,3) | 40.005 | –40.732 | 169.320 |
| (−46.702) | (47.897) | (−169.505) | |
| Z (2,4) | 32.700 | –36.079 | 168.821 |
| (40.647) | (−44.051) | (168.868) | |
| Z (2,5) | 36.777 | –37.380 | 170.350 |
| (−42.640) | (44.165) | (−169.917) | |
| Z (2,6) | –70.164 | –13.581 | 170.688 |
| (−61.652) | (−27.869) | (170.833) | |
| Z (3,4) | –12.750 | 20.871 | –167.515 |
| (17.540) | (−26.940) | (167.265) | |
| Z (3,5) | 15.644 | –22.884 | 168.575 |
| (23.368) | (−33.578) | (168.325) |