title: 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 characterization of the local vibrational dynamics of the metallic site in tin porphyrins and compounds with related structures. The quantitative complementariness between IR, NRVS, and DFT is emphasized.
authors: Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, United States. leu@aps.anl.gov
authors: Bogdan M
authors: BM
authors: Leu
authors: Marek Z
authors: MZ
authors: Zgierski
authors: Christian
authors: C
authors: Bischoff
authors: Ming
authors: M
authors: Li
authors: Michael Y
authors: MY
authors: Hu
authors: Jiyong
authors: J
authors: Zhao
authors: Steve W
authors: SW
authors: Martin
authors: Esen Ercan
authors: EE
authors: Alp
authors: W Robert
authors: WR
authors: Scheidt
mesh_terms: D008665:Metalloporphyrins / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D014001:Tin / Q000737:chemistry*
chemical_list: D008665:Metalloporphyrins; D014001:Tin
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