NDLI: Pentagonal dodecahedron methane hydrate cage and methanol system — An ab initio study

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Pentagonal dodecahedron methane hydrate cage and methanol system — An ab initio study

Content Provider	Semantic Scholar
Author	Pal, Snehanshu Kundu, Tapan Kumar
Copyright Year	2013
Abstract	AbstractDensity functional theory based studies have been performed to elucidate the role of methanol as an methane hydrate inhibitor. A methane hydrate pentagonal dodecahedron cage’s geometry optimization, natural bond orbital (NBO) analysis, Mullikan charge determination, electrostatic potential evaluation and vibrational frequency calculation with and without the presence of methanol using WB97XD/6-31+ +G(d,p) have been carried out. Calculated geometrical parameters and interaction energies indicate that methanol destabilizes pentagonal dodecahedron methane hydrate cage (1CH4@512) with and without the presence of sodium ion. NBO analysis and red shift of vibrational frequency reveal that hydrogen bond formation between methanol and water molecules of 1CH4@512 cage is favourable subsequently after breaking its original hydrogen bonded network. Graphical AbstractA theoretical study of methane hydrate pentagonal dodecahedron cage (1CH4@512) with and without the presence of methanol and sodium ion using WB97XD/6-31++G(d,p) have been performed. Calculated geometrical parameters and interaction energies indicate that methanol distorts 1CH4@512 cage with and without the presence of sodium ion.
Starting Page	379
Ending Page	385
Page Count	7
File Format	PDF HTM / HTML
DOI	10.1007/s12039-013-0392-z
Volume Number	125
Alternate Webpage(s)	https://www.ias.ac.in/article/fulltext/jcsc/125/02/0379-0385
Alternate Webpage(s)	https://doi.org/10.1007/s12039-013-0392-z
Journal	Journal of Chemical Sciences
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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