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.
