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Vol. 28 No. 5 (2016): Vol 28 Issue 5

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Comparative ab initio Investigation of Some Nitrogen Containing Heterocyclic Compounds Using DFT Calculation

https://doi.org/10.14233/ajchem.2016.19550
P. Azantha Parimala
Center for Research and Development, Prist University, Thanjavur-613 403, India; Department of Chemistry, Tagore Arts College, Puducherry-605 008, India 3Department of Physics, Mahatma Gandhi Government Arts College, Mahe-673 311, India
R. Madivanane
Department of Physics, Mahatma Gandhi Government Arts College, Mahe-673 311, India
A. Tinabaye
Department of Chemistry, K.M. Center for Post Graduate Studies, Puducherry-605 008, India
V. Pouchaname
Department of Chemistry, Bharathidasan Government College, Puducherry-605 001, India

Corresponding Author(s) : P. Azantha Parimala

azanthaparimala@gmail.com

Asian Journal of Chemistry, Vol. 28 No. 5 (2016): Vol 28 Issue 5

Abstract

Quantum chemical calculations of energies, geometrical structure, harmonic vibrational frequencies and bonding features in the heterocyclic compounds of 2-amino-4-methylpyridine, 2-amino-4-methylpyrimidine and 2-amino-4-methyltriazine have been carried out by density functional theory (DFT/B3LYP) method with 6-311++G(d,p) as basis set. The theoretical spectrogram for IR and Raman spectra of these compounds have been constructed. The vibrational frequencies are calculated and scaled values are compared with FT-IR experimental values (NIST) of these three compounds. The study is extended to compare and analyze the differences in some of the physical and chemical properties like bond parameters, atomic charges, thermodynamic properties, HOMO-LUMO analysis etc., in the heterocyclic compounds of 2-amino-4-methylpyridine, 2-amino-4-methylpyrimidine and 2-amino-4-methyltriazine using quantum computational methods.

Keywords

2-Amino-4-methylpyridine 2-Amino-4-methylpyrimidine 2-Amino-4-methyltriazine DFT HOMO-LUMO energy
Parimala, P. A., Madivanane, R., Tinabaye, A., & Pouchaname, V. (2016). Comparative ab initio Investigation of Some Nitrogen Containing Heterocyclic Compounds Using DFT Calculation. Asian Journal of Chemistry, 28(5), 971–980. https://doi.org/10.14233/ajchem.2016.19550
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