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A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and phenol cocrystal |
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| Authors: | C Yenikaya C retir H Berber |
| Institution: | aChemistry Department, Faculty of Arts and Sciences, Dumlupinar University, Kütahya, Turkey bChemistry Department, Faculty of Arts and Sciences, Osmangazi University, Eskişehir, Turkey cChemistry Department, Faculty of Sciences, Anadolu University, Eskişehir, Turkey |
| 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. |
| Keywords: | Hydrogen bonding Cocrystal X-ray diffraction Quantum chemical studies Semi-empirical methods van der Waals forces |
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