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Table 2 Selected experimental XRD bond lengths and angles compared to the DFT-B3LYP calculated result

From: Vibrational spectral analysis, XRD-structure, computation, exoendo isomerization and non-linear optical crystal of 5-((5-chloro-1H-indol-2-yl)methylene)-1,3-diethyl-2-thioxodihy-dropyrimidine-4,6 (1H,5H)-dione

Bond no. Bond (Å) Exp. XRD DFT/B3LYP Angle no. Angles (o) Exp. XRD DFT/B3LYP
1 Cl1 C4 1.741 1.7608 1 C1 N1 C8 110.4 110.6
2 S1 C12 1.646 1.676 2 C11 N2 C12 125.1 125.02
3 O1 C11 1.227 1.2244 3 C11 N2 C14 115.6 115.02
4 O2 C13 1.217 1.2193 4 C12 N2 C14 119.2 119.94
5 N1 C1 1.381 1.3902 5 C12 N3 C13 125.1 124.76
6 N1 C8 1.333 1.3534 6 C13 N3 C16 116.3 114.96
7 N2 C11 1.391 1.4086 7 Cl1 C4 C3 117.9 118.42
8 N2 C12 1.382 1.385 8 Cl1 C4 C5 118.8 119
9 N2 C14 1.523 1.4848 9 C7 C9 C10 136.6 136.4
10 N3 C12 1.388 1.3882 10 O1 C11 N2 118.9 118.99
11 N3 C13 1.394 1.4101 11 O1 C11 C10 123.9 124.08
12 N3 C16 1.485 1.4844 12 S1 C12 N3 121.8 121.56
      13 O2 C13 N3 119.9 119.74
      14 O2 C13 C10 123.6 123.41