Informatics Publishing Limited

P. Udhayakala ¹, T. V. Rajendiran ², S. Gunasekaran ³

Affiliations
1 Department of Chemistry, Dr.MGR Educational and Research Institute, Chennai-600095, IN
2 Department of Chemistry, Pachaiyappa’s College, Chennai - 600 030, IN
3 Department of Physics, Spectrophysics Research Laboratory, Pachaiyappa’s College, Chennai- 600 030, IN

Abstract

The molecular structure of 4,6-dihydroxypyrimidine (DHPM) and 2,4-diamino-6-hydroxypyrimidine (DAHPM) were confirmed computationally by performing the density functional theory(DFT) at the B3LYP/6-31G(d,p) basis set level and the statistical thermodynamic functions like translational,vibrational,rotational entropies,rotational constants,zero point energies of the compounds were calculated and compared.

Keywords

4,6-Dihydroxypyrimidine and 2,4-Diamino-6-Hydroxypyrimidine, Dft, Statistical Thermodynamic Functions.

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