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Article
Quantitative Vibrational Dynamics of the Metal Site in a Tin Porphyrin: An IR, NRVS, and DFT Study
Inorganic Chemistry
Document Type
Article
Disciplines
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.
Copyright Owner
American Chemical Society
Copyright Date
2013
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/
Reprinted with permission from Inorganic Chemistry 52 (2013): 9948–9953, doi:10.1021/ic401152b. Copyright 2013 American Chemical Society.