X Ray Investigation on the Charge Density Distribution of Some Organic Compounds

Abstract

The comprehensive study of the structure, electron density distribution, atom-atom interaction and molecule-molecule interaction of different organic compounds is presented in this thesis. Understanding and predicting the nature of bonding is of considerable interest in the field of material science and pharmaceutical studies. Hence in the present work, the electron density is reconstructed using DFT computations, multipole model and maximum entropy method to predict the exact atomic position and bonding. Extensive quantum chemical computations were carried out with Becke s three parameter hybrid method using the correlation functional of Lee, Yang and Parr for different organic molecules with 6-311G++(d,p) basis set. Frontier molecular orbital analysis was carried out to estimate the chemical reactivity of the compound under investigation. The region of electrophilic and nucleophilic site of the molecule was recognized from the molecular electrostatic potential map. Stability of the molecule arising from hyper conjugative interactions and charge delocalization was analyzed using Natural Bond Orbital analysis. newline