Theoretical study of molecular and electronic structure of 2-Se-(2-methyl-2-propenyl)-1-benzoic acid

A theoretical study of 2-Se-(2-methyl-2-propenyl)-1-benzoic acid was carried out to investigate the molecular and electronic structure of this molecule, using the B3LYP density functional theory (DFT) method with the 6-311+G** basis set. The optimized geometry of the molecule was obtained for the ortho, meta, and para isomers of the complex. In addition, the theoretical vibrational spectrum is presented, and thermal corrections in the limit of 100-1,000 K are discussed using the Shomate thermodynamic equations. (C) 2006 Wiley Periodicals, Inc.