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Fluorescein isothiocyanate: Molecular characterization by theoretical calculations

Autor
Casanovas Salas, Jordi; Jacquemin, D.; Perpète, Eric A.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Chemical physics
Data de publicació
2008-12-10
Volum
354
Número
1-3
Pàgina inicial
155
Pàgina final
161
DOI
https://doi.org/10.1016/j.chemphys.2008.10.008 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S0301010408004771 Obrir en finestra nova
Resum
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...
Paraules clau
Absorption Spectrum, Basicity, Dye, Fluorescein
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials

Participants