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Comparison of the ab-initio calculated and X-ray molecular geometries of the o-, m-, and p-cyanoaniline

Janczak T.

Polish Journal of Chemistry

1999

vol. 73 nr 4

655-667

Ab-initio gas-phase structure calculation of the geometry of three isomers of the cyanoaniline were determined using the Hartree-Fock level of theory. The optimized molecular structures have been compared with the in-crystal geometry of the molecules. The small differences in the bond lengths and angles were interpreted and analyzed in terms of the distribution of the charge density. The calculated charge density and its Laplacian function were analyzed in terms of the topological properties at the (3,-1) critical points (CPs) of the covalent and polar bonds. The effect of the donor-/acceptor functional groups attached to the phenyl ring is demonstrated especially in the location of the bond critical points and in the charge density at the bond critical points.