Xiaoyan Wei, Hui Liu, Zunyao Wang
May 30, 2008
Citations
0
Influential Citations
8
Citations
Journal
Journal of Molecular Structure-theochem
Abstract
Phenoxathiin (PT) derivatives can be considered as inhibitors of monoamine oxidase. The thermodynamic properties of PT have been reported [1], and the structure of PT as well as the effect of including electronegative nitrogen atoms in the arene rings of PT have been studied using the ab initio method at the B3LYP/(6-31+G)+d basis set level [2]. But there is hardly any research concerning the thermodynamic data of Polychlorinated Phenoxathiins (PCPTs). The Gaussian 98 program was used in the present study [3], and 136 PCPTs were fully optimized at the B3LYP/6-31G* level. The dependences of the calculated parameters on the number and the position of substituted chlorine were discussed. In addition, the isodesmic reactions were designed for calculating AH θ f and AG θ f of PCPTs.