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Multireference theo...
Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence
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Chen, Shu-Feng (författare)
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Yue, Ling (författare)
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Liu, Ya-Jun (författare)
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- Lindh, Roland, 1958- (författare)
- Uppsala universitet,Kvantkemi
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(creator_code:org_t)
- 2011-01-06
- 2011
- Engelska.
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 111:13, s. 3371-3377
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Chemistry
- Kemi
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- art (ämneskategori)
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