Quantum mechanical and molecular Modeling methodology vibrational Spectroscopic studies and molecular Docking on some important organic Materials

Abstract

Spectroscopy is the branch of physics which has left a permanent imprint on the development of atomic and molecular structure. Spectroscopic techniques have provided the most widely used tools for the elucidation of molecular structure as well as the qualitative and quantitative determination of both inorganic and organic compounds. Recently the structural, chemical and biological properties of new organic materials and drugs are studied by using quantum computational calculations and spectroscopic methods. In this study ccurate information of molecules is identified by density functional theory and compared with the experimental results. At the initial stage of the drug design, molecular docking plays a major role in studying the interactions etween the molecule or ligand with the corresponding human proteins downloaded from the protein data bank. The Autodock software gives the best suitable orientation of ligand and protein along with the lowest binding energy. This thesis consists of seven chapters in which five organic compounds are investigated by quantum chemical and experimental spectroscopic and molecular docking studies. The first chapter presents the introduction of spectroscopy and quantum computational theory. The various spectrometers like FT-IR, FT-Raman, NMR, and UV-Vis are discussed with the working principle. The importance of ab initio, HF and DFT, background theory of vibrational spectroscopy, quantum computational and molecular docking are also discussed. The second chapter deals with the investigation of 1-Acetyl-4-(4- ydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies. The FT-IR spectrum measured is taken in the range 4000-450 cm-1 and the FT-Raman spectrum is taken in the range 4000-100 cm-1. By using Density Functional newline