Research Article
Structural and Vibrational Investigation of Benzil-(1,2-Diphenylethane-1,2-Dione): Experimental and Theoretical Studies
Table 1
Geometric parameters of benzil.
| | Atom | Experimental | B3LYP/6-311++G(d,p) | Atom | Expt | B3LYP/6-311++G(d,p) |
| | Bond distance (Å) | | | Bond distance (Å) | | | | C(1)-C(2) | 1.379 | 1.388 | C(5)-C(4) | 1.368 (5) | 1.392 | | C(1)-H(1) | 0.930 | 1.084 | C(5)-H(5) | 0.93 | 1.084 | | C(2)-H(2) | 0.930 | 1.084 | C(6)-C(1) | 1.380 (4) | 1.403 | | C(3)-C(2) | 1.370 | 1.397 | C(6)-C(5) | 1.388 (4) | 1.402 | | C(3)-H(3) | 0.930 | 1.084 | C(6)-C(7) | 1.473 (4) | 1.487 | | C(4)-H(4) | 0.930 | 1.084 | C(7)-O(1) | 1.213 (3) | 1.214 | | C(3)-C(4) | 1.363 | 1.393 | C(7)-C(7) | 1.523 (6) | 1.543 | | Bond angle (°) | | | | | | | C(1)-C(6)-C(5) | 119.7 | 119.49 | C(2)-C(1)-C(6) | 119.7 (3) | 120.26 | | C(1)-C(6)-C(7) | 120.9 | 118.12 | C(2)-C(1)-H(1) | 120.1 | 119.94 | | C(5)-C(6)-C(7) | 119.4 | 122.36 | C(6)-C(1)-H(1) | 120.1 | 120.26 | | O(1)-C(7)-C(6) | 123.4 | 123.46 | C(4)-C(5)-C(6) | 120.1 (3) | 120.08 | | O(1)-C(7)-C(7) | 117.0 | 117.47 | C(4)-C(5)-H(5) | 119.9 | 119.81 | | C(6)-C(7)-C(7) | 119.4 | 119.29 | | | | | Torsion angle (°) | | | | | | | C(5)-C(6)-C(7)-O(1) | -3.6 (4) | -4.371 | C(7)-C(6)-C(5)-C(4) | 178.7 (3) | 177.53 | | C(1)-C(6)-C(7)-C(7) | -8.8 (3) | -4.371 | C(4)-C(3)-C(2)-C(1) | 0.4 (6) | 0.0647 | | C(5)-C(6)-C(7)-C(7) | 172.4 (2) | 177.537 | C(6)-C(1)-C(2)-C(3) | -0.6 (6) | -0.1437 | | C(5)-C(6)-C(1)-C(2) | 0.5 (5) | 0.115 | C(2)-C(3)-C(4)-C(5) | 0.0 (6) | 0.0422 | | C(7)-C(6)-C(1)-C(2) | -178.3 (3) | 178.262 | C(6)-C(5)-C(4)-C(3) | -0.1 (5) | -0.0697 | | C(1)-C(6)-C(5)-C(4) | -0.2 (4) | -0.008 | | | |
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Symmetry transformations used to generate equivalent atoms: . |
