uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Mechanism of efficient firefly bioluminescence via adiabatic transition state and seam of sloped conical intersection.
Kyoto University.ORCID iD: 0000-0002-1312-1202
Show others and affiliations
2008 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 130, no 39, 12880-12881 p.Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2008. Vol. 130, no 39, 12880-12881 p.
National Category
Other Basic Medicine
Identifiers
URN: urn:nbn:se:uu:diva-145459DOI: 10.1021/ja8052464ISI: 000259553700022PubMedID: 18767834OAI: oai:DiVA.org:uu-145459DiVA: diva2:396529
Note

Times Cited: 9

Available from: 2011-02-10 Created: 2011-02-09 Last updated: 2017-12-11

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Authority records BETA

Lundberg, Marcus

Search in DiVA

By author/editor
Lundberg, Marcus
In the same journal
Journal of the American Chemical Society
Other Basic Medicine

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 763 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf