naa a22 4500 510734960 CHVBK 20180411083006.0 cr unu---uuuuu 180411e20130301xx s 000 0 eng 10.1007/s12039-013-0392-z doi (NATIONALLICENCE)springer-10.1007/s12039-013-0392-z Pentagonal dodecahedron methane hydrate cage and methanol system — An ab initio study [Elektronische Daten] [SNEHANSHU PAL, T KUNDU] Density 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 Abstract A 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. Indian Academy of Sciences, 2013 Density functional theory nationallicence natural bond orbital nationallicence red shift of vibrational frequency nationallicence electrostatic potential nationallicence PAL SNEHANSHU Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721 302, Kharagpur, India aut KUNDU T. Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721 302, Kharagpur, India aut Journal of Chemical Sciences Springer-Verlag 125/2(2013-03-01), 379-385 0974-3626 125:2<379 2013 125 12039 https://doi.org/10.1007/s12039-013-0392-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0392-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- PAL SNEHANSHU Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721 302, Kharagpur, India aut NATIONALLICENCE 700 1- KUNDU T. Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721 302, Kharagpur, India aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer-Verlag 125/2(2013-03-01), 379-385 0974-3626 125:2<379 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer