Quantitative Vibrational Dynamics of the Metal Site in a Tin Porphyrin: An IR, NRVS, and DFT Study

Date
2013-09-03
Authors
Leu, Bogdan
Zgierski, Marek
Bischoff, Christian
Li, Ming
Hu, Michael
Zhao, Jiyoung
Martin, Steve
Alp, Esen
Scheidt, W. Robert
Journal Title
Journal ISSN
Volume Title
Publisher
Altmetrics
Authors
Research Projects
Organizational Units
Journal Issue
Series
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.

Description

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

Keywords
Citation
DOI
Collections