Document Type

Article

Publication Date

10-1-2002

Source Publication

Proceedings of the National Academy of Sciences

Source ISSN

0027-8424

Abstract

Synchrotron far-IR spectroscopy and density-functional calculations are used to characterize the low-frequency dynamics of model heme FeCO compounds. The “doming” vibrational mode in which the iron atom moves out of the porphyrin plane while the periphery of this ring moves in the opposite direction determines the reactivity of oxygen with this type of molecule in biological systems. Calculations of frequencies and absorption intensities and the measured pressure dependence of vibrational modes in the model compounds are used to identify the doming and related normal modes.

Comments

Published version. Proceedings of the National Academy of Sciences, Vol. 99, No. 20 (October 2002): 12526–12530. DOI. © National Academy of Sciences 2002. Used with permission.

Included in

Chemistry Commons

Share

COinS