Computation of Phonon Density of States, Atomic Electrostatic Potential and Electric Field Gradient Tensor Using Single Crystal Data of Six Benzene Sulfonamide Based Compounds

Abstract

Molecular dynamic study of benzene sulfonamide based compounds was carried out to compute several properties like phonon density of states, atomic electric potential and electric field gradient tensor components and then compared. This work establishes the correlation between physical properties and the quantity of carbon atoms in a molecule. The GULP program was used to do all the calculations and reported single crystal data