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Effects of Microsolvation on the Electronic Properties of Sarcosine: A Computational Study
Author(s) -
Srinivasadesikan Venkatesan,
Lu ChihHung,
Ramachandran Balajee,
Lee ShyiLong
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201701430
Subject(s) - sarcosine , chemistry , biochemistry , glycine , amino acid
Abstract Microsolvation of neutral and zwitterionic conformations of sarcosine is explored at ωB97XD/6‐311++G(d,p) level. Natural Bond Orbital and Boltzman population results are used to show the importance of the methyl group in sarcosine. Various configurations have been considered to locate the low lying configuration of sarcosine (neutral and zwitterionic forms) with one to four water molecules. The various sarcosine‐(water) 1‐4 clusters have been analyzed with the established hydrogen bonding networks. The current findings revealed that one water molecule is enough to stabilize the zwitterionic form of sarcosine. Additionally, the higher number of water molecules interacting with Sarcosine shows that neutral and zwitterionic tautomers of sarcosine attained the isoenergetic with four water molecules.