Tautomeric Equilibrium of Fluorescein in Solution: Ab Initio Calculations

Tautomeric Equilibrium of Fluorescein in Solution: Ab Initio Calculations

The tautomeric equilibrium of fluorescein was investigated by calculating the relative free energies of various tautomers at neutral, anionic, and dianionic states both in the gas phase and in solution (water or DMSO) using an ab initio quantum mechanical method (B3LYP/6-31++G**) in combination with...

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Veröffentlicht in:Chemistry letters 2001-12, Vol.30 (12), p.1316-1317
Hauptverfasser: Jang, Yun Hee, Hwang, Sungu, Chung, Doo Soo
Format: Artikel
Sprache:eng
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Zusammenfassung:The tautomeric equilibrium of fluorescein was investigated by calculating the relative free energies of various tautomers at neutral, anionic, and dianionic states both in the gas phase and in solution (water or DMSO) using an ab initio quantum mechanical method (B3LYP/6-31++G**) in combination with the Poisson–Boltzmann continuum solvation approach.
ISSN:0366-7022
1348-0715
DOI:10.1246/cl.2001.1316