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Multireference theo...
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Chen, Shu-Feng
(författare)
Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence
- Artikel/kapitelEngelska2011
Förlag, utgivningsår, omfång ...
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2011-01-06
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Wiley,2011
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printrdacarrier
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LIBRIS-ID:oai:DiVA.org:uu-144821
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-144821URI
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https://doi.org/10.1002/qua.22966DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
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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.
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Biuppslag (personer, institutioner, konferenser, titlar ...)
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Yue, Ling
(författare)
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Liu, Ya-Jun
(författare)
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Lindh, Roland,1958-Uppsala universitet,Kvantkemi(Swepub:uu)rolli621
(författare)
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Uppsala universitetKvantkemi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:International Journal of Quantum Chemistry: Wiley111:13, s. 3371-33770020-76081097-461X
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