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Computational Simulations of the Molecular Structure and Thermodynamical Properties of 4,6-Dihydroxypyrimidine and 2,4-Diamino-6-Hydroxypyrimidine


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

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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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  • Computational Simulations of the Molecular Structure and Thermodynamical Properties of 4,6-Dihydroxypyrimidine and 2,4-Diamino-6-Hydroxypyrimidine

Abstract Views: 152  |  PDF Views: 2

Authors

P. Udhayakala
Department of Chemistry, Dr.MGR Educational and Research Institute, Chennai-600095, India
T. V. Rajendiran
Department of Chemistry, Pachaiyappa’s College, Chennai - 600 030, India
S. Gunasekaran
Department of Physics, Spectrophysics Research Laboratory, Pachaiyappa’s College, Chennai- 600 030, India

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.