Show simple item record

dc.contributor.authorYekeler, H
dc.contributor.authorGuven, A
dc.contributor.authorOzkan, R
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T10:25:40Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T10:25:40Z
dc.date.issued1999
dc.identifier.issn0920-654X
dc.identifier.urihttps://dx.doi.org/10.1023/A:1008037504968
dc.identifier.urihttps://hdl.handle.net/20.500.12418/11730
dc.descriptionWOS: 000083280600004en_US
dc.descriptionPubMed ID: 10584217en_US
dc.description.abstractAb initio calculations on the different associated structures of 2-pyrrolidinone with water and with itself were carried out using 3-21G and 6-31G(*) basis sets at the Hartree-Fock level, including electron correlation using second-order Moller-Plesset perturbation theory. The calculated free energy changes for the intermolecular hydrogen bonded dimer and hydrated species indicated that the molecular systems with cyclic dimerization and association with two water molecules are dominant. The results are compared to the available experimental data in the literature.en_US
dc.language.isoengen_US
dc.publisherKLUWER ACADEMIC PUBLen_US
dc.relation.isversionof10.1023/A:1008037504968en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectassociationen_US
dc.subjecthydrogen bondingen_US
dc.subjectmolecular orbitalen_US
dc.subject2-pyrrolidinoneen_US
dc.subjectsolvent effecten_US
dc.titleHydrogen bonding and dimeric self-association of 2-pyrrolidinone: An ab initio studyen_US
dc.typearticleen_US
dc.relation.journalJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGNen_US
dc.contributor.departmentCumhuriyet Univ, Fac Sci & Arts, Dept Chem, Sivas, Turkey -- Anadolu Univ, Fac Sci, Dept Chem, Eskisehir, Turkeyen_US
dc.identifier.volume13en_US
dc.identifier.issue6en_US
dc.identifier.endpage596en_US
dc.identifier.startpage589en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record