CAN THE FECO BENDING BE HIGHER THAN THE FEC STRETCHING FREQUENCY IN CO ADDUCTS OF HEME-PROTEINS

Authors
PAPAI I STIRLING A MINK J NAKAMOTO K
Citation
I. Papai et al., CAN THE FECO BENDING BE HIGHER THAN THE FEC STRETCHING FREQUENCY IN CO ADDUCTS OF HEME-PROTEINS, Chemical physics letters, 287(5-6), 1998, pp. 531-534
Citations number
18
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
287
Issue
5-6
Year of publication
1998
Pages
531 - 534
Database
ISI
SICI code
0009-2614(1998)287:5-6<531:CTFBBH>2.0.ZU;2-9
Abstract
We have performed density functional quantum chemical calculations on a CO-bound iron-porphyrin complex and derived a plausible mechanism to explain why the FeCO deformation frequency is higher in the saturated heme-CO systems than in the unsaturated triatomic FeCO molecule. The suggested MO-based mechanism also provides physical grounds for the ex perimentally observed delta(FeCO) greater than or equal to v(FeC) tren d as well as for the large deformability of the FeCO unit in heme prot eins. (C) 1998 Elsevier Science B.V. All rights reserved.