A comparative analysis of molecular electrostatic potentials of chlorinated dibenzo-p-dioxins in relation to their biological activity

doi:https://doi.org/10.1051/jcp/1991882631

Article10.1051/jcp/1991882631

A comparative analysis of molecular electrostatic potentials of chlorinated dibenzo-p-dioxins in relation to their biological activity

L Boriati,Elena Fraschini,Marina Lasagni,Demetrio Pitea-1991-01-01-Journal de Chimie Physique

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TL;DRAbstract

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.

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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.

Keywords

ChemistryPolychlorinated Dibenzo-p-dioxinsComputational chemistryEnvironmental chemistryMedicinal chemistryOrganic chemistryStereochemistry

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