A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and phenol cocrystal

C Yenikaya,C Öğretir,H Berber

doi:10.1016/j.theochem.2004.08.026

A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and phenol cocrystal

C Yenikaya, C Öğretir + Show 1 more

https://doi.org/10.1016/j.theochem.2004.08.026

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Journal: Journal of Molecular Structure: THEOCHEM	Publication Date: Oct 1, 2004
Citations: 1

Affiliation: Anadolu University, Dumlupinar University, Eskişehir City Hospital

#AM1 Results #Quantum Chemical Study + Show 8 more

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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.

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