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Fluorescein isothiocyanate: Molecular characterization by theoretical calculations

Author
Casanovas Salas, Jordi; Jacquemin, D.; Perpète, Eric A.; Aleman, C.
Type of activity
Journal article
Journal
Chemical physics
Date of publication
2008-12-10
Volume
354
Number
1-3
First page
155
Last page
161
DOI
https://doi.org/10.1016/j.chemphys.2008.10.008 Open in new window
URL
http://www.sciencedirect.com/science/article/pii/S0301010408004771 Open in new window
Abstract
Quantum mechanical calculations have been used to investigate the conformation, molecular geometry, basicity and spectroscopic properties of fluorescein isothiocyanate in both the gas-phase and aqueous solution. Specifically, calculations have been performed considering the neutral, monoanionic and dianionic forms of this important fluorescent compound. Results reveal that for the neutral form multiple conformational states are possible, all them with significant contributions, and the stability...
Keywords
Absorption spectrum, Basicity, Dye, Fluorescein
Group of research
CRnE - Barcelona Research Center in Multiscale Science and Engineering
IMEM-BRT - Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants