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Vol. 30 No. 12 (2018): Vol 30 Issue 12

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Conformational Analysis of Thioglycine Molecule: A Theoretical Study

https://doi.org/10.14233/ajchem.2018.21564%20
Rupinder Preet Kaur
Department of Chemistry, Guru Nanak Dev University College, Verka, Amritsar-143 501, India
Harpreet Singh
Department of Bioinformatics, Hans Raj Mahila Maha Vidayala, Jalandhar-144 008, India

Corresponding Author(s) : Rupinder Preet Kaur

rupinder_chemverka@gndu.ac.in

Asian Journal of Chemistry, Vol. 30 No. 12 (2018): Vol 30 Issue 12

Abstract

In the present work a conformational analysis of thioglycine was performed using DFT and MP2 computational methods at different basis sets. Harmonic vibrational frequencies were estimated at the same levels to confirm the nature of the stationary points found and also account for the zero point vibrational energy correction. The intramolecular hydrogen bonds established between the polar groups were identified by structural parameters, AIM analysis and NBO analysis. Conformer Ip is found to be the global minimum for thioglycine at all the levels of theory employed in this research. In Ip both NH2 group and S5-H6 bond are cis to the carbonyl group. Rotation barriers for the interconversion of various conformers were also calculated.

Keywords

Thioglycine Conformations Hydrogen bonding AIM analysis Bond critical point
Kaur, R. P., & Singh, H. (2018). Conformational Analysis of Thioglycine Molecule: A Theoretical Study. Asian Journal of Chemistry, 30(12), 2723–2730. https://doi.org/10.14233/ajchem.2018.21564
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