A quantum chemical study on structure of cocrystal of triphenylphosphine oxide and hydroquinone

Yenikaya, C; Ogretir, C

doi:10.1016/j.theochem.2004.09.063

A quantum chemical study on structure of cocrystal of triphenylphosphine oxide and hydroquinone

Atıf İçin Kopyala

Yenikaya C., Ogretir C.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.731, ss.1-5, 2005 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 731
Basım Tarihi: 2005
Doi Numarası: 10.1016/j.theochem.2004.09.063
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.1-5
Eskişehir Osmangazi Üniversitesi Adresli: Hayır

Özet

The cocrystal of triphenylphosphine oxide (TPPO) with hydroquinone (HQ) (2:3) were studied theoretically with AM I, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate its structure. The bond lengths and angles from theoretical studies of molecule TPPO/HQ (2:3) 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. PM3 method were found to be the best fit for selected C-C, C-P and P-O bond lengths and angles. For the hydrogen bond geometry AMI results were found to be comparable with experimental data. (c) 2005 Elsevier B.V. All rights reserved.