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Theoretical Study of Hydrogen Bond Formation in Chitosan and Pentagonal Dodecahedron Methane Hydrate Cage Structure

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1TitleTitle of DocumentTheoretical Study of Hydrogen Bond Formation in Chitosan and Pentagonal Dodecahedron Methane Hydrate Cage Structure
2CreatorAuthor's name, affiliation, country SNEHANSHU PAL and T. K. KUNDU
Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, Kharagpur-721302, India
3SubjectDicipline(s) Chemical Science
3SubjectKeywords Chitosan, Natural bond orbital, Methane hydrate inhibitor, Frontier orbital
4DescriptionAbstract Density functional theory based calculations have been performed to study hydrogen bond formation between pentagonal dodecahedron methane hydrate cage and chitosan. The role of chitosan as a potential methane hydrate inhibitor is elucidated, based on electronic structure property correlations. Geometry optimization, frontier orbitals and natural bond orbital (NBO) analysis of methane hydrate pentagonal dodecahedron cage with and without the presence of chitosan molecule using B3LYP DFT-D/6-31++G(d,p) have been performed. Calculated interaction energies, geometrical parameters and NBO analysis reveal that chitosan has strong potential to hinder the formation of pentagonal dodecahedron methane hydrate cage.
5PublishersOrganizing agency, location WWW Publications, India
6Contributor Sponsor(s) -
7DateDate (YYYY-MM-DD) -
8TypeStatus & genre Peer-reviewed Article
8TypeType
9FormateFile Formate PDF
10IdentifierUniform Resource Identifier Click Here
10IdentifierDigital Object Identifier DOI:10.7598/cst2013.390
11SourceJournal/conference title; vol., no. (Year)Chemical Science Transactions, Volume  2 , Number  (2), (2013)
12LanuguageEnglish=en en
13RelationSupp.files
14Coverage -
15CopyrightCopyright and permissions
Chemical Science Transactions | Chem Sci Trans | CST | Online Chemistry Journal | Open Access
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