Publication: Solvation structures of the 18-crown-6 in carbon tetrachloride as studied by Monte-Carlo simulation based on ab initio potential models
| dc.contributor.author | Sriprajak Krongsuk | en_US |
| dc.contributor.author | Teerakiat Kerdcharoen | en_US |
| dc.contributor.author | Michael Kiselev | en_US |
| dc.contributor.author | Supot Hannongbua | en_US |
| dc.contributor.other | Mahidol University | en_US |
| dc.contributor.other | G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences | en_US |
| dc.contributor.other | Chulalongkorn University | en_US |
| dc.date.accessioned | 2018-08-20T06:55:53Z | |
| dc.date.available | 2018-08-20T06:55:53Z | |
| dc.date.issued | 2006-05-31 | en_US |
| dc.description.abstract | Solvation structure of the 18-crown-6 molecule in carbon tetrachloride (CCl4) was investigated by Monte-Carlo simulation technique using ab initio pair potential function. The 18-crown-6-CCl4and the CCl4-CCl4pair potential functions were constructed from sets of interaction energies computed quantum mechanically at the HF/D95** and MP2/6-31G** levels. The simulation was carried out for a system consisting of 259 CCl4molecules plus one 18-crown-6 molecule. The simulation results reveal that there are two CCl4molecules in the first solvation shell; one lies above the ligand plane and other lies below it. The CCl4molecules prefer to approach closer to the O atoms than the C atoms of the 18-crown-6 molecule. The entire solvation structure around the 18-crown-6 was observed even the 18-crown-6-CCl4interaction is rather weak. © 2005 Elsevier B.V. All rights reserved. | en_US |
| dc.identifier.citation | Chemical Physics. Vol.324, No.2-3 (2006), 447-454 | en_US |
| dc.identifier.doi | 10.1016/j.chemphys.2005.11.016 | en_US |
| dc.identifier.issn | 03010104 | en_US |
| dc.identifier.other | 2-s2.0-33646878522 | en_US |
| dc.identifier.uri | https://repository.li.mahidol.ac.th/handle/20.500.14594/23161 | |
| dc.rights | Mahidol University | en_US |
| dc.rights.holder | SCOPUS | en_US |
| dc.source.uri | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33646878522&origin=inward | en_US |
| dc.subject | Chemistry | en_US |
| dc.subject | Physics and Astronomy | en_US |
| dc.title | Solvation structures of the 18-crown-6 in carbon tetrachloride as studied by Monte-Carlo simulation based on ab initio potential models | en_US |
| dc.type | Article | en_US |
| dspace.entity.type | Publication | |
| mu.datasource.scopus | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33646878522&origin=inward | en_US |