DFT-B3LYP computations of electro and thermo molecular characteristics and mode of action of fungicides (chlorophenols)

Density functional theoretical (DFT) calculations of the pesticides; 2-chlorophenol (2-CP), 2,4,6-trichlorophenol (TCP) and pentachlorophenol (PCP) have been carried out using 6-311++G** basis set available on Gaussian-09 software in order to optimize the molecular structures. The optimized geometry of the molecules has been found to possess Cs symmetry. The charge transfer phenomena occurring in the molecules have been exhibited by (HOMO-LUMO) analysis. The molecular ESP values and mappings of electron density iso-surface with the molecular electrostatic potential (MEP), have been carried out to achieve the information of the size, shape, charge density distribution and site of chemical reactivity of the molecules. Thermo molecular characteristics have been computed to achieve essential environmental influence on the activities of fungicides.

Graphical abstractThe arrays of molecular electrostatic potentials of of 2-CP (C-1 and C-2), TCP and PCP.Download high-res image (130KB)Download full-size image