Abstract
Closed-shell SCF MO calculations and geometry optimization were performed with the STO-3G, 3-21G and 6-31 G* basis sets for ten molecules containing the NCl group: ClNC, ClNO, ClNO 2, ClNCO, ClNNN, Cl 3N, Cl 2NH, ClNH 2, ClNCH 2 and ClNCH(NH 2). The hydrogenation energies were evaluated and qualitatively correlated with the RNCl bond angle and the Cl gross atomic population. For the molecules considered here, the NCl bond is rather weak and its stability - larger for longer than for shorter NCl distances - increases as the RNCl angle narrows. There appears to be no significant double-bond character for the shortest NCl bonds.
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