Structural and vibrational theoretical analysis of the vanadium oxotrihalides, VOX3 (X=F, Cl, Br, I)

Abstract

A structural and vibrational theoretical study of the vanadium oxotrihalides VOX3 (X ¼ F, Cl, Br, I) was performed employing ab initio (RHF) and Density Functional Theory methods. The existing vibrational data for the first three molecules were used together with the theoretical force fields to obtain the corresponding scaled force constants. The spectrum of the still unknown VOI3 was predicted using the experimental and calculated wavenumbers for the lighter molecules. The observed trends in geometrical and vibrational parameters for this series of molecules are discussed.