Abstract
SHS investigation development is considered from the geographical and historical viewpoint. 3 stages are described. Within Stage 1 the work was carried out in the Department of the Institute of Chemical Physics in Chernogolovka where the scientific discovery had been made. At Stage 2 the interest to SHS arose in different cities and towns of the former USSR. Within Stage 3 SHS entered the international scene. Now SHS processes and products are being studied in more than 50 countries.
Abstract
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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Authors:Bentham Science Books