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Mechanism of efficient firefly bioluminescence via adiabatic transition state and seam of sloped conical intersection.
Kyoto University.ORCID-id: 0000-0002-1312-1202
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2008 (Engelska)Ingår i: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 130, nr 39, s. 12880-12881Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Firefly emission is a well-known efficient bioluminescence. However, the mystery of the efficient thermal generation of electronic excited states in firefly still remains unsolved, particularly at the atomic and molecular levels. We performed SA-CASSCF(12,12)/6-31G* and CASPT2(12,12)/6-31G*//SA-CASSCF(12,12)/6-31G* calculations to elucidate the reaction mechanism of bioluminescence from the firefly dioxetanone in the gas phase. Adiabatic transition state (TS) for the O-O bond cleavage and the minimum energy conical intersection (MECI) were located and characterized. The unique topology of MECI featuring a seam of a sloped conical intersection for the firefly dioxetanone, which was uncovered for the first time, emerges along the reaction pathway to provide a widely extended channel to diabatically access the excited-state from the ground state.

Ort, förlag, år, upplaga, sidor
2008. Vol. 130, nr 39, s. 12880-12881
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Annan medicinsk grundvetenskap
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URN: urn:nbn:se:uu:diva-145459DOI: 10.1021/ja8052464ISI: 000259553700022PubMedID: 18767834OAI: oai:DiVA.org:uu-145459DiVA, id: diva2:396529
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Times Cited: 9

Tillgänglig från: 2011-02-10 Skapad: 2011-02-09 Senast uppdaterad: 2018-01-12

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