Structure of the 3-ClC6H4COCl · SnCl4 complex according to 35Сl NQR data and ab initio calculations

Resumo

Calculations of two structures of the 3-ClC₆H₄COCl · SnCl₄ complex have been performed by the MP2/LANL2DZ method, and computational results have been compared with the experimental ³⁵Сl NQR data. It has been found that, in contrast to earlier assumptions, the complex has a common arrangement of chlorine atoms and the ligand in a strongly distorted trigonal-bipyramidal coordination sphere of the tin atom. Untypical experimental ³⁵Сl NQR data for this complex are caused by specific features of its crystal structure.