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Theoretical studies on the isomerization mechanism of the ortho-green fluorescent protein chromophore
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
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
Abstract [en]

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.
Keyword [en]
Intramolecular Proton-Transfer, Excited-State Dynamics, Photoisomerization, Molecules, Gfp
National Category
Chemical Sciences Physical Sciences
URN: urn:nbn:se:kth:diva-104287DOI: 10.1039/c2cp41959aISI: 000308826000036ScopusID: 2-s2.0-84866415745OAI: diva2:563695

QC 20121031

Available from: 2012-10-31 Created: 2012-10-31 Last updated: 2012-10-31Bibliographically approved

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