Tautomeric equilibrium of fluorescein in solution: Ab initio calculations

Yun Hee Jang; Sungu Hwang; Doo Soo Chung

doi:10.1246/cl.2001.1316

Tautomeric equilibrium of fluorescein in solution: Ab initio calculations

Yun Hee Jang, Sungu Hwang, Doo Soo Chung

Department of Energy and Science and Engineering

Seoul National University

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	1316-1317
Number of pages	2
Journal	Chemistry Letters
Issue number	12
DOIs	https://doi.org/10.1246/cl.2001.1316
State	Published - 2001

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title = "Tautomeric equilibrium of fluorescein in solution: Ab initio calculations",

abstract = "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.",

author = "Jang, \{Yun Hee\} and Sungu Hwang and Chung, \{Doo Soo\}",

year = "2001",

doi = "10.1246/cl.2001.1316",

language = "English",

pages = "1316--1317",

journal = "Chemistry Letters",

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number = "12",

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T1 - Tautomeric equilibrium of fluorescein in solution

T2 - Ab initio calculations

AU - Jang, Yun Hee

AU - Hwang, Sungu

AU - Chung, Doo Soo

PY - 2001

Y1 - 2001

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0035528560

U2 - 10.1246/cl.2001.1316

DO - 10.1246/cl.2001.1316

M3 - Article

AN - SCOPUS:0035528560

SN - 0366-7022

SP - 1316

EP - 1317

JO - Chemistry Letters

JF - Chemistry Letters

IS - 12

ER -

Tautomeric equilibrium of fluorescein in solution: Ab initio calculations

Abstract

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