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Article
Quantitative Vibrational Dynamics of the Metal Site in a Tin Porphyrin: An IR, NRVS, and DFT Study
Inorganic Chemistry
  • Bogdan M. Leu, Argonne National Laboratory
  • Marek Z. Zgierski, National Research Council of Canada
  • Christian Michael Bischoff, Iowa State University
  • Ming Li, University of Notre Dame
  • Michael Y. Hu, Argonne National Laboratory
  • Jiyoung Zhao, Argonne National Laboratory
  • Steve W. Martin, Iowa State University
  • Esen Ercan Alp, Argonne National Laboratory
  • W. Robert Scheidt, University of Notre Dame
Document Type
Article
Publication Date
9-3-2013
DOI
10.1021/ic401152b
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 119Sn site-selectivity and the sensitivity of the IR signal to 112Sn/119Sn 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.
Comments

Reprinted with permission from Inorganic Chemistry 52 (2013): 9948–9953, doi:10.1021/ic401152b. Copyright 2013 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Bogdan M. Leu, Marek Z. Zgierski, Christian Michael Bischoff, Ming Li, et al.. "Quantitative Vibrational Dynamics of the Metal Site in a Tin Porphyrin: An IR, NRVS, and DFT Study" Inorganic Chemistry Vol. 52 Iss. 17 (2013) p. 9948 - 9953
Available at: http://works.bepress.com/steve_martin/7/