Molecular dynamics of excited state intramolecular proton transfer: 3-hydroxyflavone in solution

Michael A. Bellucci; David F. Coker

doi:10.1063/1.4707736

Molecular dynamics of excited state intramolecular proton transfer: 3-hydroxyflavone in solution

The Journal of Chemical Physics ◽

10.1063/1.4707736 ◽

2012 ◽

Vol 136 (19) ◽

pp. 194505 ◽

Cited By ~ 28

Author(s):

Michael A. Bellucci ◽

David F. Coker

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Proton Transfer ◽

Intramolecular Proton Transfer

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Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory†

The Journal of Physical Chemistry A ◽

10.1021/jp072027b ◽

2007 ◽

Vol 111 (44) ◽

pp. 11302-11310 ◽

Cited By ~ 85

Author(s):

Joshua D. Coe ◽

Benjamin G. Levine ◽

Todd J. Martínez

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Excited State ◽

Proton Transfer ◽

Ab Initio ◽

Intramolecular Proton Transfer ◽

Ab Initio Molecular Dynamics ◽

Multireference Perturbation Theory

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Role of gold nanocolloids on the photostability of 2-hydroxy-5-methyl benzaldehyde molecule and evidence of excited state intramolecular proton transfer process aided by DFT, non-adiabatic Ab Initio molecular dynamics simulations

Journal of Luminescence ◽

10.1016/j.jlumin.2017.04.038 ◽

2017 ◽

Vol 188 ◽

pp. 378-387 ◽

Cited By ~ 1

Author(s):

Gopa Dutta Pal ◽

Bipan Dutta ◽

Tapan Ganguly ◽

Joydeep Chowdhury

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Proton Transfer ◽

Ab Initio ◽

Transfer Process ◽

Intramolecular Proton Transfer ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Proton Transfer Process

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Molecular Dynamics of Excited State Intramolecular Proton Transfer: 2-(2‘-Hydroxyphenyl)-4-methyloxazole in Gas Phase, Solution, and Protein Environments†

The Journal of Physical Chemistry B ◽

10.1021/jp037671e ◽

2004 ◽

Vol 108 (21) ◽

pp. 6616-6623 ◽

Cited By ~ 18

Author(s):

Oriol Vendrell ◽

Miquel Moreno ◽

José M. Lluch ◽

Sharon Hammes-Schiffer

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Proton Transfer ◽

Gas Phase ◽

Intramolecular Proton Transfer ◽

Phase Solution

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Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer around a Three-State Conical Intersection in Malonaldehyde†

The Journal of Physical Chemistry A ◽

10.1021/jp0535339 ◽

2006 ◽

Vol 110 (2) ◽

pp. 618-630 ◽

Cited By ~ 68

Author(s):

Joshua D. Coe ◽

Todd J. Martínez

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Proton Transfer ◽

Ab Initio ◽

Intramolecular Proton Transfer ◽

Conical Intersection ◽

Ab Initio Molecular Dynamics

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Teasing apart excited-state intramolecular proton transfer (ESIPT) fluorescence: An evaluation of solvent, substituent, and aromaticity effects

10.31274/etd-20200902-82 ◽

2020 ◽

Author(s):

Bryan Lampkin

Keyword(s):

Excited State ◽

Proton Transfer ◽

Intramolecular Proton Transfer

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The novel excited state intramolecular proton transfer broken by intermolecular hydrogen bonds in HOF system

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.04.053 ◽

2019 ◽

Vol 219 ◽

pp. 164-172 ◽

Cited By ~ 14

Author(s):

Songsong Liu ◽

Yu Zhao ◽

Changzhe Zhang ◽

Lili Lin ◽

Yongqing Li ◽

...

Keyword(s):

Excited State ◽

Hydrogen Bonds ◽

Proton Transfer ◽

Intramolecular Proton Transfer ◽

The Novel ◽

Intermolecular Hydrogen Bonds

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An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone

The Journal of Chemical Physics ◽

10.1063/5.0046844 ◽

2021 ◽

Vol 154 (18) ◽

pp. 184107

Author(s):

Michele Nottoli ◽

Mattia Bondanza ◽

Filippo Lipparini ◽

Benedetta Mennucci

Keyword(s):

Excited State ◽

Proton Transfer ◽

Intramolecular Proton Transfer ◽

Enhanced Sampling

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Molecular Dynamics Simulation of the Excited-State Proton Transfer Mechanism in 3-Hydroxyflavone Using Explicit Hydration Models

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c03687 ◽

2021 ◽

Author(s):

Yingchao Li ◽

Farhan Siddique ◽

Adélia J. A. Aquino ◽

Hans Lischka

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Transfer Mechanism ◽

Dynamics Simulation ◽

Excited State Proton Transfer

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Effect of nonproximate atomic substitution on excited state intramolecular proton transfer

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19980130)19:2<129::aid-jcc5>3.0.co;2-w ◽

1998 ◽

Vol 19 (2) ◽

pp. 129-138 ◽

Cited By ~ 11

Author(s):

Martin ?uma ◽

Clifton Thompson ◽

Steve Scheiner

Keyword(s):

Excited State ◽

Proton Transfer ◽

Intramolecular Proton Transfer ◽

Atomic Substitution

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The development of aryl-substituted 2-phenylimidazo[1,2-a]pyridines (PIP) with various colors of excited-state intramolecular proton transfer (ESIPT) luminescence in the solid state

Journal of Materials Chemistry C ◽

10.1039/c6tc00376a ◽

2016 ◽

Vol 4 (16) ◽

pp. 3599-3606 ◽

Cited By ~ 21

Author(s):

Toshiki Mutai ◽

Tatsuya Ohkawa ◽

Hideaki Shono ◽

Koji Araki

Keyword(s):

Excited State ◽

Solid State ◽

Proton Transfer ◽

Intramolecular Proton Transfer ◽

Aryl Group ◽

Red Emission ◽

Wide Range

The color of ESIPT luminescence of HPIP is tuned in a wide range by the introduction of aryl group(s), and thus a series of PIPs showing blue to red emission is realized.

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