Research Article
Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone
Table 3
Bond angles in BDSC crystals: comparison of measured and computed values.
| | Atoms with numbering | Experimental bond angle (deg) | Theoretical bond angle (deg) |
| | C(2)-N(3)-N(2) | 118.08 | 115.918 | | C(1)-N(2)-N(3) | 122.58 | 119.720 | | C(1)-N(2)-H(2A) | 115.47 | 119.000 | | N(3)-N(2)-H(2A) | 121.92 | 120.000 | | C(1)-N(1)-H(1A) | 120.57 | 120.000 | | C(1)-N(1)-H(1B) | 117.12 | 116.000 | | H(1A)-N(1)-H(1B) | 120.76 | 124.000 | | C(8)-C(3)-C(4) | 118.72 | 118.525 | | C(8)-C(3)-C(2) | 122.51 | 122.181 | | C(4)-C(3)-C(2) | 118.70 | 119.386 | | O(2)-C(1)-N(1) | 124.93 | 123.773 | | O(2)-C(1)-N(2) | 119.94 | 118.870 | | N(1)-C(1)-N(2) | 115.11 | 117.621 | | N(3)-C(2)-C(3) | 122.77 | 122.000 | | N(3)-C(2)-H(2) | 120.60 | 119.000 | | C(3)-C(2)-H(2) | 116.61 | 119.000 | | C(7)-C(8)-C(3) | 120.35 | 120.325 | | C(7)-C(8)-H(8) | 120.45 | 119.816 | | C(3)-C(8)-H(8) | 119.18 | 119.818 | | C(5)-C(4)-C(3) | 120.76 | 120.707 | | C(5)-C(4)-H(4) | 119.64 | 119.702 | | C(3)-C(4)-H(4) | 119.76 | 119.745 | | C(6)-C(7)-C(8) | 120.40 | 120.615 | | C(6)-C(7)-H(7) | 119.90 | 119.729 | | C(8)-C(7)-H(7) | 119.60 | 119.782 | | C(6)-C(5)-C(4) | 120.01 | 120.237 | | C(6)-C(5)-H(5) | 120.19 | 119.919 | | C(4)-C(5)-H(5) | 119.78 | 119.920 | | C(7)-C(6)-C(5) | 119.60 | 119.621 | | C(7)-C(6)-H(6) | 120.14 | 120.223 | | C(5)-C(6)-H(6) | 120.20 | 120.224 |
|
|
