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Role of ligand bending in the photodissociation of O2 vs CO-heme: a time-dependent density functional study.
PubMed
Authors: De Angelis F, Car R, Spiro TG
Year
2003
Paper ID
12968
Status
Peer-reviewed
Abstract Read
~2 min
Abstract Words
86
Citations
N/A
Abstract
Time-dependent DFT calculations reveal a strong dependence of low-lying excited states on the <Fe-O-O angle of a model O2-heme adduct and ready access to a metastable side-on isomer. The predicted state crossings provide a pathway for internal conversion to the ground state and account for the low quantum yield for O2 dissociation, while the side-on isomer can account for the observation of an unphotolyzable fraction at low temperature. For CO-heme, the angle-sensitive states lie above the photoaccessed Q state and do not participate in photodissociation.
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- Time-dependent DFT calculations reveal a strong dependence of low-lying excited states on the
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