Characterization of the Relevant Excited States in the Photodissociation of CO-Ligated Hemoglobin and Myoglobin
- 21 September 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 124 (41) , 12070-12071
- https://doi.org/10.1021/ja026916i
Abstract
The relevant excited states in the rapid photodissociation process of hemoglobin and myoglobin are examined by means of time-dependent density functional theory. Our calculations clearly show that the photodissociation is mediated by two repulsive states (5 A‘ ‘ and 3 A‘) which cross the lowest excited states (1 A‘ and 1 A‘ ‘) at an internuclear Fe−C distance of about 2 Å. Electron detachment/attachment density plots nicely explain the repulsive nature of the 5 A‘ ‘ and 3 A‘ states.Keywords
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