Control of ab initio calculation correctness of the electron distribution in chlorine-containing molecules using 35Cl NQR data

Abstract

Ab initio calculations of 2-chlorodioxene and 1-chloro-1-methoxycyclohexane were performed with total optimization of their geometry using the Hartree-Fock theory and the split valence basis set 6-31G(d). The 35 Cl frequencies at 77K for these compounds were obtained as well.These frequencies were compared with those resulting from ab initio calculations. This comparison allows controlling the correctness of ab initio calculations of electron distribution in chloro-containing molecules using 35 Cl NQR data.