In silico simulation of the excited state proton transfer reaction of 2-(2-furyl)-3-hydroxychromone (FHC) in solution by empirical valence bond (EVB) method in conjunction with classical molecular dynamics-Reference-Cited by-同舟云学术

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In silico simulation of the excited state proton transfer reaction of 2-(2-furyl)-3-hydroxychromone (FHC) in solution by empirical valence bond (EVB) method in conjunction with classical molecular dynamics

Published:2021-11 Issue: Volume:342 Page:117355
ISSN:0167-7322
Container-title:Journal of Molecular Liquids
language:en
Short-container-title:Journal of Molecular Liquids

Author:

Abdallah Brahim,Lissouck Daniel,Owono Luc Calvin Owono,Kenfack Cyril A.

Funder

Abdus Salam International Centre for Theoretical Physics

Publisher

Elsevier BV

Subject

Materials Chemistry,Physical and Theoretical Chemistry,Spectroscopy,Condensed Matter Physics,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials

Reference31 articles.

1. Unusually Slow Proton Transfer Dynamics of a 3-Hydroxychromone Dye in Protic Solvents;Das;Photochem. Photobiol. Sci.,2009

2. Molecular Dynamics of Excited State Intra-molecular Proton Transfer: 3-Hydroxyflavone in Solution;Bellucci;J. Chem. Phys.,2012

3. Molecular Dynamics of Excited State Intra-molecular Proton Transfer:2-(2’-Hydroxyphenyl)-4-methyloxazole in Gas Phase, Solution and Protein Environments;Vendrell;J. Phys. Chem. B,2004

4. Effects of Polar Protic Solvents on Dual Emissions of 3-Hydroxychromones;Klymchenko;J. Chem. Sci.,2007

5. Ab initio Study of the Solvent H-bonding Effect on ESIPT Reaction and Electronic Transitions of 3-Hydroxychromone Derivatives;Kenfack;Phys. Chem. Chem. Phys.,2012

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