Electronic and Steric Structure of ClAsX2 Molecules: Evaluation by 35Cl NQR and Quantum-Chemical Calculations

Abstract

Molecules of the series ClAsX2 [X = C2H5, N(CH3)2, OCH3] were studied by RHF/6-31G(d) and MP2/6-31G(d) calculations. Their 35Cl NQR frequencies were calculated from the populations of the 3p constituents of the chlorine valence p orbitals. The features of interaction of the geminal atoms in the molecules and the effect of this interaction on the electron distribution in them were analyzed.