Infrared Dynamics of Iron Carbonyl Diene Complexes

The temperature dependence of the low-frequency C–O bands in the IR spectrum of [(η4-norbornadiene)­Fe­(CO)3], reminiscent of signal coalescence in dynamic NMR, was interpreted by Grevels (in 1987) as chemical exchange due to very fast rotation of the diene group. Since then, there has been both sup...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (14), p.3497-3505
Main Authors: Turner, James J, Bühl, Michael
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The temperature dependence of the low-frequency C–O bands in the IR spectrum of [(η4-norbornadiene)­Fe­(CO)3], reminiscent of signal coalescence in dynamic NMR, was interpreted by Grevels (in 1987) as chemical exchange due to very fast rotation of the diene group. Since then, there has been both support and objection to this interpretation. We discuss these various claims involving both one- and two-dimensional IR and, largely on the basis of new density functional theory calculations, furnish support for Grevels’ original interpretation.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.7b12309