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, cilt.686, sa.1-3, ss.153-157, 2004 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 686 Sayı: 1-3
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.08.026
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.153-157
  • Anahtar Kelimeler: 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 Üniversitesi Adresli: Hayır

Özet

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.