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Gas phase conformational behavior of selenomethionine: A computational elucidation

  • Structure of Organic Compounds: Calculations and Experiments
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Abstract

Selenium containing amino acids are known to play numerous key biological roles in various lifesupporting processes. In the current theoretical investigation DFT(B3LYP) and MP2 methods are used to study the gas phase conformers of the selenomethionine molecule in view of their relative stabilities, theoretically predicted harmonic frequencies, HOMO-LUMO energy gaps, rotational constants, and dipole moments. The number and type of intramolecular H-bond interactions existing in the selenomethionine conformers, which play key roles in determining the energy of the conformers, are also analyzed. The predicted geometries as well as the relative stabilities of the conformers suggest that the structural aspects and energies of the conformers may depend on the level of theory and the size of the basis set used. A comparison of the vibrational frequencies furnished in this study with the previous experimental and theoretical results obtained at MP2/6-31++G(d,p) and B3LYP/6-311++G(d,p) levels promotes the interpretation of the vibrational spectroscopy data on biologically relevant molecules.

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Authors and Affiliations

  1. Centre of Advanced Study and Department of Chemistry, North-Eastern Hill University, Shillong, 793022, Meghalaya, India

    S. Mandal

  2. Faculty of Chemistry, Central Institute of Technology, Kokrajhar (B. T. A. D.), 783370, Assam, India

    G. Das

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  1. S. Mandal
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  2. G. Das
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Correspondence to G. Das.

Additional information

Original Russian Text © 2015 S. Mandal, G. Das.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 56, No. 7, pp. 1301-1311, November-December, 2015.

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Mandal, S., Das, G. Gas phase conformational behavior of selenomethionine: A computational elucidation. J Struct Chem 56, 1235–1245 (2015). https://doi.org/10.1134/S0022476615070021

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  • DOI: https://doi.org/10.1134/S0022476615070021

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