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

Journal of Chemical Sciences

T K Kundu¹  Snehanshu Pal1¹ 

[1] Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721 302, India$$

关键词: Density functional theory;    natural bond orbital;    red shift of vibrational frequency;    electrostatic potential.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

Unknown