Steric and Electronic Structureof 2-Alkoxyphenyltriehlorostannanesaccording to Results of ab initio Calculations

摘要

Steric and electronic structure of 2-methoxy- and 2-ethoxyphenyltrichlorostannanes, as well as of 2-methoxyphenyltrichlorostannanes substituted in the ring, was studied using the RHF and B3LYP levels with the 3-21G~(*) basis set. The results of calculations were compared with experimental ~(35)C1 NQR data. In all studied molecules the Sn atom is pentacoordinated. The structure of the coordination polyhedron is a highly distorted trigonal bipyramid. Replacing methyl group in the alkoxy substituent involved in the Sn←O coordinating interaction by a more electron-donor ethyl group increases the strength of the Sn←O coordination bond. The same occurs also at the introduction of an electron-releasing substituent in the aromatic ring.