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dc.contributor.authorYenikaya, Cengiz
dc.contributor.authorÖğretir, C
dc.contributor.authorBerber, Halil
dc.date.accessioned2019-10-20T09:30:50Z
dc.date.available2019-10-20T09:30:50Z
dc.date.issued2005
dc.identifier.issn0166-1280
dc.identifier.urihttps://dx.doi.org/10.1016/j.theochem.2005.04.012
dc.identifier.urihttps://hdl.handle.net/11421/17485
dc.descriptionWOS: 000230979600029en_US
dc.description.abstractThe cocrystal of 1,2-Bis(diphenylphosphinoyl)ethane (DPPEO) with hydroquinone (HQ) (1: 1) were studied theoretically with MINDO/3, MNDO, PM3 and AM I semi-empirical methods to elucidate its structure. The bond lengths and angles from theoretical studies of molecule DPPEO/HQ (1: 1) were found to be as expected. Theoretical results, concerning with intermolecular van der Waals forces in cocrystal, were compared with the previously obtained experimental data and AM1 results were found to be the best fit for selected C-C, C-P and P-O bond lengths and angles of DPPEO/HQ. For the hydrogen bond geometry AM1 results were found to be comparable with experimental data for the molecule without concerning van der Waals contactsen_US
dc.language.isoengen_US
dc.publisherElsevier Science BVen_US
dc.relation.isversionof10.1016/j.theochem.2005.04.012en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHydrogen Bondingen_US
dc.subjectCocrystalen_US
dc.subjectX-Ray Diffractionen_US
dc.subjectQuantum Chemical Studiesen_US
dc.subjectSemi-Empirical Methodsen_US
dc.subjectVan Der Waals Forcesen_US
dc.titleA quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and hydroquinone cocrystalen_US
dc.typearticleen_US
dc.relation.journalJournal of Molecular Structure-Theochemen_US
dc.contributor.departmentAnadolu Üniversitesi, Fen Fakültesi, Fizik Bölümüen_US
dc.identifier.volume725en_US
dc.identifier.issue1.Maren_US
dc.identifier.startpage207en_US
dc.identifier.endpage214en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorBerber, Halil


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