N. Trendafilova et I. Georgieva, Ab initio study of 1,1-(methylphosphinylidene) bis(methanamine) and vibrational assignment of its N,N '-coordinated Pt(II) and Pd(II) chloro complexes, VIB SPECTR, 20(2), 1999, pp. 133-142
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
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