Effects of Microsolvation on the Electronic Properties of Sarcosine: A Computational Study
ChemistrySelect, ISSN: 2365-6549, Vol: 2, Issue: 28, Page: 8950-8958
2017
- 4Citations
- 9Captures
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Article Description
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)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.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85041799378&origin=inward; http://dx.doi.org/10.1002/slct.201701430; https://onlinelibrary.wiley.com/doi/10.1002/slct.201701430; https://dx.doi.org/10.1002/slct.201701430; https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.201701430
Wiley
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