A quantum chemical study on structures of (+)-(R)-2,2-bis(diphenylphosphinoyl)-1,1′-binaphthyl and its hydroquinone complex

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.