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.

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

2018 ◽  
Vol 20 (9) ◽  
pp. 6524-6532 ◽  
Author(s):  
Meng Che ◽  
Yuan-Jun Gao ◽  
Yan Zhang ◽  
Shu-Hua Xia ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Dynamics Simulations ◽  
Structure Calculations

Pigment Yellow 101 (PY101) is widely used as a typical pigment due to its excellent excited-state properties.

Ground and Excited State Intramolecular Proton Transfer in Salicylic Acid:  an Ab Initio Electronic Structure Investigation

1999 ◽  
Vol 103 (31) ◽  
pp. 6257-6262 ◽  
Author(s):  
Shruti Maheshwari ◽  
Arindam Chowdhury ◽  
Narayanasami Sathyamurthy ◽  
Hirdyesh Mishra ◽  
H. B. Tripathi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Salicylic Acid ◽  
Excited State ◽  
Proton Transfer ◽  
Ab Initio ◽  
Intramolecular Proton Transfer ◽  
Structure Investigation ◽  
Ab Initio Electronic Structure

scholarly journals Aggregation-induced emission spectra of triphenylamine salicylaldehyde derivatives via excited-state intramolecular proton transfer revealed by molecular spectral and dynamics simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (59) ◽  
pp. 37171-37180
Author(s):  
Qing Zhang ◽  
Yuanyuan Li ◽  
Zexing Cao ◽  
Chaoyuan Zhu
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Emission Spectra ◽  
Intramolecular Proton Transfer ◽  
Aggregation Induced Emission ◽  
Salicylaldehyde Derivatives ◽  
Dynamics Simulations

The emission spectra of triphenylamine salicylaldehyde derivatives are weak in solution and strong in the crystal, as interpreted by molecular spectral and dynamics simulations.

scholarly journals Photoinduced electron-driven proton transfer from water to an N-heterocyclic chromophore: nonadiabatic dynamics studies for pyridine–water clusters

2019 ◽  
Vol 21 (26) ◽  
pp. 14073-14079 ◽  
Author(s):  
Xiaojuan Pang ◽  
Chenwei Jiang ◽  
Weiwei Xie ◽  
Wolfgang Domcke
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Gas Phase ◽  
Water Splitting ◽  
Water Clusters ◽  
Water Molecules ◽  
Nonadiabatic Dynamics ◽  
Excited State Dynamics ◽  
Dynamics Simulations

We performed the excited-state dynamics simulations for pyridine–water clusters and found the more water molecules involved in the cluster, the higher efficiency the water-splitting reaction has, which is qualitatively in consistent with a recent gas-phase experimental observations.

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