Exploring the behaviors of organic and bio-active compounds by spectroscopic and quantum computational techniques

Abstract

The research exploration will involve in investigating the molecular structure, the reactivity centers, bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule. The research is made on two levels: First level is done upon using the spectroscopic techniques—FTIR, FT-Raman, UV and NMR characterizing techniques; secondly the same data is analyzed through theoretical methods using ab initio and DFT theories which involve basic principle of solving the Schrodinger equation for many body systems. Finally the two levels are compared and discussed. The bio-active property of the molecule is analyzed and the target molecule is found well fit with the breast cancer protein using molecular docking techniques. Higher the basis sets and methods are used closer will be the result to the experimental data. This makes analysis of the any organic, inorganic, and pharmaceutical, bio-samples more economic, feasible and less time consuming. The results of two organic 1-phenyl-2-nitropropene and 1-phenyl-1-propanol are selected, analyzed and discussed.