Conceptual density functional theory study on dichloropyridines as ambiphilic molecules

Abstract

Conceptual density functional theory (CDFT) has been employed to compare the electrophilic and nucleophilic characters of the given atomic sites in the complete series of dichloropyridines (DCPs) as ambiphilic molecules. Ambiphilic molecules can act either as electrophiles or as nucleophiles, depending on the reaction partner. In the present work, various chemical reactivity descriptors such as dual descriptor, local hypersoftness and multiphilic descriptor as well as electrostatic potential were computed for the carbon atoms of six position isomers of DCP. Our results show that depending on the position of chlorines in each isomer, electrophilic or nucleophilic attack may occur at the particular sites. This type of study can be used as a theoretical reference for guidance of chemists to select the appropriate reactant and so have a sightly product.