Ultrafast nonadiabatic excited-state intramolecular proton transfer in 3-hydroxychromone: A surface hopping approach

2021 ◽  
Vol 155 (9) ◽  
pp. 094301
Author(s):  
Probal Nag ◽  
Neethu Anand ◽  
Sivaranjana Reddy Vennapusa
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Surface Hopping

scholarly journals Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations

2015 ◽  
Vol 17 (15) ◽  
pp. 9687-9697 ◽  
Author(s):  
Shu-Hua Xia ◽  
Bin-Bin Xie ◽  
Qiu Fang ◽  
Ganglong Cui ◽  
Walter Thiel
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Dynamics Simulations

The combined electronic structure computations and nonadiabatic dynamics simulations show that excited-state intramolecular proton transfer to carbon atoms can be ultrafast.

Excited-state proton transfer in 4-2′-hydroxyphneylpyridine: full-dimensional surface-hopping dynamics simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (88) ◽  
pp. 85574-85581 ◽  
Author(s):  
Wei-Wei Guo ◽  
Xiang-Yang Liu ◽  
Wen-Kai Chen ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Proton Transfer ◽  
Electronic Structure Calculations ◽  
Intramolecular Proton Transfer ◽  
Surface Hopping ◽  
Excited State Proton Transfer ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Dimensional Surface

We have employed combined electronic structure calculations and “on-the-fly” fewest switches surface-hopping dynamics simulations to study the S1 excited-state intramolecular proton transfer (ESIPT) and decay dynamics of 4-(2′-hydroxyphenyl)pyridine.

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

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

scholarly journals 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

2016 ◽  
Vol 4 (16) ◽  
pp. 3599-3606 ◽  
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.

ChemInform Abstract: EXCITED-STATE INTRAMOLECULAR PROTON TRANSFER AND VIBRATIONAL RELAXATION IN 2-(2-HYDROXYPHENYL)BENZOTHIAZOLE

1983 ◽  
Vol 14 (28) ◽  
Author(s):  
K. DING ◽  
S. J. COURTNEY ◽  
A. J. G. STRANDJORD ◽  
S. FLOM ◽  
D. M. FRIEDRICH ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Vibrational Relaxation ◽  
Intramolecular Proton Transfer

Reaction-based sensing of fluoride ions using desilylation method for triggering excited-state intramolecular proton transfer

2016 ◽  
Vol 28 (7-8) ◽  
pp. 693-706 ◽  
Author(s):  
Ajit Kumar Mahapatra ◽  
Sanchita Mondal ◽  
Saikat Kumar Manna ◽  
Kalipada Maiti ◽  
Rajkishor Maji ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Fluoride Ions
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