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

Yenikaya, C; Ogretir, C; Berber, H

doi:10.1016/j.theochem.2005.04.012

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

Atıf İçin Kopyala

Yenikaya C., Ogretir C., Berber H.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.725, ss.207-214, 2005 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 725
Basım Tarihi: 2005
Doi Numarası: 10.1016/j.theochem.2005.04.012
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.207-214
Eskişehir Osmangazi Üniversitesi Adresli: Hayır

Özet

The 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 contacts. (c) 2005 Elsevier B.V. All rights reserved.