Our aim was to find some relationships between the MEP pattern and biological activity of the chlorinated dibenzo-p-dioxins. As an initial step, we calculated the RHF/3-21G MEP of 2,7-dichloro dibenzo-p-dioxin (2,7-DCDD) and of 2,3,7,8-tetrachloro dibenzo-p-dioxin (2,3,7,8-TCDD) in a number of relevant planes. To extend our analysis to higher chlorinated isomers, we also investigated the capability of semiempirical wave functions to produce reliable MEP maps. Results obtained suggest that semiempirical methods must be used with caution
Bonati, L., Fraschini, E., Lasagni, M., Pitea, D. (1991). A comparative analysis of molecular electrostatic potentials of chlorinated dibenzo p dioxins in relation to their biological activity. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 88(11-12), 2631-2638.
A comparative analysis of molecular electrostatic potentials of chlorinated dibenzo p dioxins in relation to their biological activity
BONATI, LAURA;LASAGNI, MARINA;PITEA, DEMETRIO
1991
Abstract
Our aim was to find some relationships between the MEP pattern and biological activity of the chlorinated dibenzo-p-dioxins. As an initial step, we calculated the RHF/3-21G MEP of 2,7-dichloro dibenzo-p-dioxin (2,7-DCDD) and of 2,3,7,8-tetrachloro dibenzo-p-dioxin (2,3,7,8-TCDD) in a number of relevant planes. To extend our analysis to higher chlorinated isomers, we also investigated the capability of semiempirical wave functions to produce reliable MEP maps. Results obtained suggest that semiempirical methods must be used with caution
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