DFT Based Studies on Bioactive Molecules

DFT Study on Some Synthetic Compounds: (2,6), (2,4) and (3,4) Dichloro Substituted Phenyl-N-(1- 3-thiazol-2-yl) Acetamides

Author(s): Ambrish Kumar Srivastava * and Neeraj Misra * .

Pp: 55-76 (22)

Doi: 10.2174/9789814998369121010005

* (Excluding Mailing and Handling)


In this chapter, we present and discuss DFT study on three dichloro substituted (1, 3-thiazol-2-yl) acetamides; 26DTA, 24DTA and 34DTA using the B3LYP/6-31+G(d,p) method. We focus on the need of scaling the normal modes of vibrations and test two scaling schemes on 26DTA. We analyze their performance by comparing the scaled values against FTIR data. Subsequently, a detailed comparative study on the spectroscopic properties of 24DTA and 34DTA has been performed using a better scaling scheme. In addition, the NBO analysis is employed to explain the coordination ability of molecules and several electronic parameters are obtained to describe their chemical reactivity. This chapter is expected to provide the first flavor of the real application of DFT on biologically active molecules.

Keywords: Acetamide, B3LYP, Coordination ability, DFT, Electron parameters, FTIR, HOMO, LUMO, NBO, NPA, Scaling equation, Scaling factor, Vibrational spectra.

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