Structural features of SnCl4–ortho-dimethoxybenzene complexes as derived from ab initio computations

Abstract

Computations for the possible structures of SnCl₄–ortho-dimethoxybenzene complexes and initial components have been performed by MP2/LANL2DZ method. Computation results have been compared with experimental data of ³⁵Cl nuclear quadrupole resonance. cis-Octahedral structure of the complex through the coordination of both oxygen atoms has been confirmed. This complex differs considerably from the majority of studied tetrachlorostannane complexes of cis-octahedral structure in terms of the ratios of axial and equatorial Sn–Cl bond distances, p_σ electron density, and ³⁵Cl NQR frequencies for axial and equatorial chlorine atoms.