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Dioxygen spectra and bioactivation
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2013 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 113, no 14, 1847-1867 p.Article in journal (Refereed) Published
Abstract [en]

Intensities of spin-forbidden transitions in electronic absorption and emission spectra of molecular oxygen are analyzed in order to understand the key mechanisms of spin-states mixing induced by spin-orbit coupling (SOC) and the ways to overcome spin prohibition for various photophysical and biochemical processes. Multireference configuration interaction calculations with SOC account are used to generalize spin-selection rules for the oxygen atmospheric and Herzberg bands in free O2 molecule and in collision complexes. Intensity enhancement of the atmospheric a1g X3 sigma g-, b1 sigma g+ X3 sigma g-, and Noxon b1 sigma g+ a1g transitions upon bimolecular collisions are compared with those for Herzberg III transitions A3u X3 sigma g-. Electric quadrupole, dipole, and magnetic approximations are used for transition probability calculations. Intensity distribution in rotational lines is also considered. With this background, we propose some simple spin-selection rules for dioxygen activation in enzymatic reactions. (c) 2013 Wiley Periodicals, Inc.

Place, publisher, year, edition, pages
2013. Vol. 113, no 14, 1847-1867 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-124564DOI: 10.1002/qua.24390ISI: 000319996300006Scopus ID: 2-s2.0-84878736410OAI: oai:DiVA.org:kth-124564DiVA: diva2:636850
Note

QC 20130712

Available from: 2013-07-12 Created: 2013-07-12 Last updated: 2017-12-06Bibliographically approved

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Ågren, Hans

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