JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.713, no.1-3, pp.171-177, 2005 (SCI-Expanded)
Article / Article
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Science Citation Index Expanded (SCI-EXPANDED), Scopus
hydrogen bonding, cocrystal, X-ray diffraction, quantum chemical studies, semi-empirical methods, (+)-(R)-2,2-bis(diphenylphosphinoyl)1,1 '-binaphthyl, METAL-LIGAND INTERACTION, THEORETICAL APPROACH, TRIPHENYLPHOSPHINE OXIDE, EXPERIMENTAL NITRATION, MODEL COMPLEX, AB-INITIO, X-RAY, DERIVATIVES, CORROSION, MECHANISM
Anadolu University Affiliated:
The (+)-(R)-2,2-bis(diphenylphosphinoyl)-1,1'-binaphthyl ((+)-(R)-BINAPO) and its cocrystal with hydroquinone (HQ) (1:1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate their structures. The bond lengths and angles from theoretical studies of molecules (+)-(R)-BINAPO and (+)-(R)-BINAPO/HQ with one molecule of water were found to be as expected. The results were compared with the previously obtained experimental data and MNDO and PM3 results were found to be the best fit for bond lengths and angles of (+)-(R)-BINAPO and for the complex of (+)-(R)-BINAPO/HQ, respectively. (C) 2004 Elsevier B.V. All rights reserved.