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Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.ORCID iD: 0000-0001-7567-8295
2011 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 111, no 13, 3371-3377 p.Article in journal (Refereed) Published
Abstract [en]

In concert with the recent spectroscopic studies of the light-color modulation mechanism of firefly (Hirano et al., J Am Chem Soc 2009, 131, 2385), quantum chemical calculations using complete active space SCF (CASSCF), multistate complete active space second order perturbation (MS-CASPT2) theory as well as a time-dependent density functional theory (TD-DFT) approach with the Coulomb attenuated hybrid exchange-correlation functional (CAM-B3LYP) were performed on the excited state (S1) of the keto-form oxyluciferin (keto-OxyLH2). Benzene, DMSO, CH3CN, and H2O were chosen as polar solvents. The polarization effect of less polar solvent was considered by a simple model, complex of keto-OxyLH2, and NH3 with different covalent character. The calculated results supported the experimental conclusion: (1) the light emitter of bioluminescence is the S1 state of keto-OxyLH2 anion [(keto-1)*], and (2) light emission from (keto-1)* is modulated by the polarity of surrounding environment and the degree of covalent character of hydrogen bond between (keto-1)* and a protonated basic moiety. The mechanism of the multicolor bioluminescence was discussed from the theoretical viewpoint.

Place, publisher, year, edition, pages
2011. Vol. 111, no 13, 3371-3377 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-144821DOI: 10.1002/qua.22966ISI: 000295110300019OAI: oai:DiVA.org:uu-144821DiVA: diva2:394478
Available from: 2011-02-02 Created: 2011-02-02 Last updated: 2015-01-08Bibliographically approved

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Lindh, Roland
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