Structure of the SiCl4←O=C[N(CH3)2]2 Complex and Electron Density Redistribution upon Its Formation according to ab initio Calculations

Abstract

To determine the structure of the SiCl₄ complex with tetramethylurea, its possible structures of composition 1 : 1 and 1 : 2 have been calculated by the RHF, B3LYP, and МР2 methods with the 6-31G(d) basis set. It has been demonstrated that this complex has the 1 : 1 complex and a trigonal-bipyramidal structure with an uncommon equatorial rather than axial location. The formation of the complex is accompanied by electron density transfer from the hydrogen atoms, carbonyl carbon, and nitrogen atoms the electron donor to the chlorine atoms of the acceptor, as well as to the carbonyl oxygen atom and methyl carbon atoms of the electron donor itself. No electron density transfer from the coordination center of the donor to the coordination center of the acceptor is observed.