dc.contributor.author | Isin, DO | |
dc.contributor.author | Yekeler, H | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T10:22:32Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T10:22:32Z | |
dc.date.issued | 2004 | |
dc.identifier.issn | 0166-1280 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.theochem.2004.05.028 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/11147 | |
dc.description | WOS: 000225007900011 | en_US |
dc.description.abstract | 2-Pyrrolidinone is a model compound for peptides, proteins and antibiotics. We performed full geometry optimizations for -CN, -NH2, -CH3 and -C(CH3)(3) derivatives of 2-pyrrolidinone and their cyclic and open dimer structures at the HF/6-31G** and B3LYP/6-31G** levels in the gas phase and in water. Additionally, single-point MP2/6-31G** calculations were performed on the HF/6-31G** optimized geometries. The influence of the solvent was examined using the self-consistent reaction field calculations. The effect of the attached groups on the structural properties and the dimerization processes of the 2-pyrrolidinone were discussed. (C) 2004 Elsevier B.V. All rights reserved. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.theochem.2004.05.028 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | association | en_US |
dc.subject | hydrogen bonding | en_US |
dc.subject | molecular orbital | en_US |
dc.subject | 2-pyrrolidinone derivatives | en_US |
dc.title | A computational study on the self-association of -CN, -NH2, -CH3 and -C(CH3)(3) derivatives of 2-pyrrolidinone | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | en_US |
dc.contributor.department | Cumhuriyet Univ, Fac Sci & Arts, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 685 | en_US |
dc.identifier.issue | 01.Mar | en_US |
dc.identifier.endpage | 126 | en_US |
dc.identifier.startpage | 117 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |