Ab initio study of 1,1-(methylphosphinylidene) bis(methanamine) and vibrational assignment of its N,N′-coordinated Pt(II) and Pd(II) chloro complexes |
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Authors: | N Trendafilova I Georgieva |
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Institution: | Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria |
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Abstract: | 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 stability and predicted infrared and Raman spectra have been obtained. A complete vibrational assignment of the lowest energy conformer, tttg−, as well as of its N,N′-coordinated Pt(II) and Pd(II) chloro-complexes was done on the basis of the calculated frequencies, relative infrared intensities, Raman activities and potential energy distribution (PED). The theoretical predictions are compared with the experimental results where appropriate. |
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Keywords: | Infrared and Raman spectra Ab initio calculations Conformations 1 1′-(methylphosphinylidene) bis(methanamine) Pt(II) and Pd(II) complexes |
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