Molecular orbital model of the influence of interaction between O2 and aluminosilicate sites on the triplet–singlet energy gap and reactivity

Pérez-Badell, Yoana; Crespo‐Otero, Rachel; Mendez‐Vega, Enrique; Montero, Luis A.

doi:10.1016/j.jmgm.2010.01.012

Cited by 2 publications

(1 citation statement)

References 57 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Estimation of the gap DE O 2 ð 1 D g / 3 S À g Þ for isolated O 2 itself is problematic (24): the simple system has limitations and difficulties because both O 2 and O 2 -complexes are open-shell systems. Methods such as MP2, CCSD, and MRCI predict the singlet-triplet energy gap of the isolated oxygen to be from 0.9 eV to 1.16 eV (24,25) while the experimental estimations give 0.99 eV of this value (26). Electron paramagnetic resonance data show that in the b 6 f complex, the heme b n can bind the O 2 molecule via one of the pyrrol rings (27) fixing, thus, the O 2 molecule in the hydrophobic region between hemes b n and c n (28,29).…”

Section: Triplet Energy Transfer In Pigment-protein Complexesmentioning

confidence: 99%

Theory of Triplet Excitation Transfer in the Donor-Oxygen-Acceptor System: Application to Cytochrome b 6 f

Петров

Robert²,

Lin

et al. 2015

Biophysical Journal

View full text Add to dashboard Cite

Theoretical consideration is presented of the triplet excitation dynamics in donor-acceptor systems in conditions where the transfer is mediated by an oxygen molecule. It is demonstrated that oxygen may be involved in both real and virtual intramolecular triplet-singlet conversions in the course of the process under consideration. Expressions describing a superexchange donor-acceptor coupling owing to a participation of the bridging twofold degenerate oxygen's virtual singlet state are derived and the transfer kinetics including the sequential (hopping) and coherent (distant) routes are analyzed. Applicability of this theoretical description to the pigment-protein complex cytochrome b6f, by considering the triplet excitation transfer from the chlorophyll a molecule to distant β-carotene, is discussed.

show abstract