Quantitative vibrational dynamics of the metal site in a tin porphyrin: an IR, NRVS, and DFT study.

ABSTRACT: We used a newer, synchrotron-based, spectroscopic technique (nuclear resonance vibrational spectroscopy, NRVS) in combination with a more traditional one (infrared absorption, IR) to obtain a complete, quantitative picture of the metal center vibrational dynamics in a six-coordinated tin porphyrin. From the NRVS (119)Sn site-selectivity and the sensitivity of the IR signal to (112)Sn/(119)Sn isotope substitution, we identified the frequency of the antisymmetric stretching of the axial bonds (290 cm(-1)) and all the other vibrations involving Sn. Experimentally authenticated density functional theory (DFT) calculations aid the data interpretation by providing detailed normal mode descriptions for each observed vibration. These results may represent a starting point toward the characterizati

SUBMITTER: Leu BM 

PROVIDER: S-EPMC3787516 | biostudies-literature | 2013 Sep

REPOSITORIES: biostudies-literature