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Quantum mechanical studies of intensity in electronic spectra of fluorescein dianion and monoanion forms
KTH, Superseded Departments, Biotechnology.
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2003 (English)In: Structural Chemistry, ISSN 1040-0400, E-ISSN 1572-9001, Vol. 14, no 6, 643-648 p.Article in journal (Refereed) Published
Abstract [en]

Quantum chemical ab initio investigations with full geometrical optimizations of dianion and monoanion fluorescein molecules in the ground state were performed by applying the density functional theory (DFT) B3PW91/6-311G** model to clarify the difference in the geometrical and electronic structure of the dianion molecule and that of monoanion in influencing fluorescence. The mechanism of fluorescence of dianion and monoanion is explained and the reason for intensive fluorescence of dianion compared with that of monoanion is studied.

Place, publisher, year, edition, pages
2003. Vol. 14, no 6, 643-648 p.
Keyword [en]
ab initio, fluorescein dianion and monoanion, absorption, fluorescence, density-functional theory
URN: urn:nbn:se:kth:diva-23016ISI: 000187161700011OAI: diva2:341714
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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