Table 6 Comparison of the selected value of experimental and calculated bond length, bond angle of compound 3a
Compounds | DFT/B3LYP with 6-311G(d,p) | X-ray |
|---|---|---|
Bond length (A°) | ||
 C(9)-N(1) | 1.376 | 1.341(2) |
 C(8)-C(9) | 1.399 | 1.358(2) |
 C(7)-C(8) | 1.398 | 1.372(3) |
 C(6)-C(7) | 1.393 | 1.407(2) |
 C(14)-Cl(21) | 1.719 | 1.735(3) |
 N(1)-C(19) | 1.470 | 1.425(2) |
 C(18)-O(20) | 1.208 | 1.241(3) |
 C(18)-C(19) | 1.509 | 1.514(2) |
 N(17)-C(18) | 1.369 | 1.357(2) |
 C(13)-N(17) | 1.345 | 1.340(2) |
Bond angle (°) | ||
 C(9)-N(1)-C(19) | 124.87 | 125.02(12) |
 H(31)-C(12)-C(13) | 120.00 | 120.43(14) |
 C(13)-C(12)-C(11) | 119.99 | 119.78(13) |
 H(30)-C(11)-C(16) | 119.99 | 120.17(12) |
 H(30)-C(11)-C(12) | 119.99 | 120.28(14) |
 C(16)-C(11)-C(12) | 120.00 | 120.13(13) |
 H(29)-C(10)-N(22) | 116.54 | 117.73(12) |
 C(3)-C(10)-N(22) | 123.59 | 122.87(12) |
 C(3)-C(10)-N(22) | 120.00 | 121.49(13) |
 C(9)-N(1)-C(19) | 124.87 | 125.38(12) |