Theoretical studies on the isomerization mechanism of the ortho-green fluorescent protein chromophore
2012 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 14, no 38, 13409-13414 p.Article in journal (Refereed) Published
We present a systematic theoretical investigation on the overall ground state and excited-state isomerization reaction mechanism of ortho-green fluorescent protein chromophore (o-HBDI) using the density functional theory and the multireference methods. The calculated results and subsequent analysis suggest the possible isomerization mechanism for o-HBDI. By comparison with experimental observation and detailed analysis, it is concluded that as initiated by the excited-state intramolecular proton transfer reaction, the conical intersection between the ground state and the excited state along the C4-C5 single-bond rotational coordinate is responsible for the rapid deactivation of o-HBDI.
Place, publisher, year, edition, pages
2012. Vol. 14, no 38, 13409-13414 p.
Intramolecular Proton-Transfer, Excited-State Dynamics, Photoisomerization, Molecules, Gfp
Chemical Sciences Physical Sciences
IdentifiersURN: urn:nbn:se:kth:diva-104287DOI: 10.1039/c2cp41959aISI: 000308826000036ScopusID: 2-s2.0-84866415745OAI: oai:DiVA.org:kth-104287DiVA: diva2:563695
QC 201210312012-10-312012-10-312012-10-31Bibliographically approved