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

The cocrystal of triphenylphosphine oxide (TPPO) with hydroquinone (HQ) (2:3) 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 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 AM1 results were found to be comparable with experimental data.