Ab initio study of 1,1-(methylphosphinylidene) bis(methanamine) and vibrational assignment of its N,N '-coordinated Pt(II) and Pd(II) chloro complexes

Infrared and Raman spectra of 1,1-(methylphosphinylidene) bis(methanamine) [mpbm, (CH3)PO(CH2NH2)(2)] and its N,N'-coordinated Pt(II) and Pd(II) have been studied in the 4000-200 cm(-1) frequency range. Ab initio calculations have been carried out for different conformations of the mpbm at HF/6-31G* level of the theory from which structural parameters, conformational stabi lity and predicted infrared and Raman spectra have been obtained. A complet e vibrational assignment of the lowest energy conformer, tttg(-), as well a s of its N,N'-coordinated Pt(II) and Pd(II) chloro-complexes was done on th e basis of the calculated frequencies. relative infrared intensities, Raman activities and potential energy distribution (PED). The theoretical predic tions are compared with the experimental results where appropriate. (C) 199 9 Elsevier Science B.V. All rights reserved.