| dc.contributor.author | Yenikaya, Cengiz | |
| dc.contributor.author | Öğretir, C | |
| dc.contributor.author | Berber, Halil | |
| dc.date.accessioned | 2019-10-20T09:30:51Z | |
| dc.date.available | 2019-10-20T09:30:51Z | |
| dc.date.issued | 2004 | |
| dc.identifier.issn | 0166-1280 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.theochem.2004.08.026 | |
| dc.identifier.uri | https://hdl.handle.net/11421/17488 | |
| dc.description | WOS: 000225145100022 | en_US |
| dc.description.abstract | The cocrystal of 1,2-bis(diphenylphosphinoyl)ethane (DPPEO) with phenol (1: 1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate its structure. The bond lengths and angles from theoretical studies of molecule DPPEO/phenol (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 bond lengths and angles of DPPEO/phenol | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | Elsevier Science BV | en_US |
| dc.relation.isversionof | 10.1016/j.theochem.2004.08.026 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Hydrogen Bonding | en_US |
| dc.subject | Cocrystal | en_US |
| dc.subject | X-Ray Diffraction | en_US |
| dc.subject | Quantum Chemical Studies | en_US |
| dc.subject | Semi-Empirical Methods | en_US |
| dc.subject | Van Der Waals Forces | en_US |
| dc.title | A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and phenol cocrystal | en_US |
| dc.type | article | en_US |
| dc.relation.journal | Journal of Molecular Structure-Theochem | en_US |
| dc.contributor.department | Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü | en_US |
| dc.identifier.volume | 686 | en_US |
| dc.identifier.issue | 1.Mar | en_US |
| dc.identifier.startpage | 153 | en_US |
| dc.identifier.endpage | 157 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| dc.contributor.institutionauthor | Berber, Halil | |
