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

Yenikaya C., Ogretir C., Berber H.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.686, no.1-3, pp.153-157, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 686 Issue: 1-3
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.08.026
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.153-157
  • Keywords: hydrogen bonding, cocrystal, X-ray diffraction, quantum chemical studies, semi-empirical methods, van der Waals forces, METAL-LIGAND INTERACTION, THEORETICAL APPROACH, TRIPHENYLPHOSPHINE OXIDE, EXPERIMENTAL NITRATION, AB-INITIO, X-RAY, DERIVATIVES, CORROSION, COMPLEX, MECHANISM
  • Anadolu University Affiliated: No


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. (C) 2004 Elsevier B.V. All rights reserved.