NDLI: Gas phase conformational behavior of selenomethionine: A computational elucidation

Content Provider	Springer Nature Link
Author	Mandal, S. Das, G.
Copyright Year	2015
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.
Starting Page	1235
Ending Page	1245
Page Count	11
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	56
Issue Number	7
e-ISSN	15738779
Language	English
Publisher	Pleiades Publishing
Publisher Date	2016-01-27
Publisher Place	Moscow
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	ab initio calculations selenomethionine conformers vibrational frequency HOMO-LUMO energy gap intramolecular H bonds Inorganic Chemistry Physical Chemistry Atomic, Molecular, Optical and Plasma Physics Atomic/Molecular Structure and Spectra Solid State Physics
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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