scholarly journals Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Chao Xu ◽  
Le Yu ◽  
Chaoyuan Zhu ◽  
Jianguo Yu ◽  
Zexing Cao
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Ab Initio ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Intramolecular Proton Transfer ◽  
Intersystem Crossing

scholarly journals A Molecular Dynamic Simulation of Hydrated Proton Transfer in Perfluorosulfonate Ionomer Membranes (Nafion 117)

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Hong Sun ◽  
Mingfu Yu ◽  
Zhijie Li ◽  
Saif Almheiri
Keyword(s):  
Electric Field ◽  
Proton Transfer ◽  
Molecular Dynamic Simulation ◽  
Water Content ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Molecular Diffusion ◽  
Free Water ◽  
Interaction Force ◽  
Hydrated Ion

A molecular dynamic model based on Lennard-Jones Potential, the interaction force between two particles, molecular diffusion, and radial distribution function (RDF) is presented. The diffusion of the hydrated ion, triggered by both Grotthuss and vehicle mechanisms, is used to study the proton transfer in Nafion 117. The hydrated ion transfer mechanisms and the effects of the temperature, the water content in the membrane, and the electric field on the diffusion of the hydrated ion are analyzed. The molecular dynamic simulation results are in good agreement with those reported in the literature. The modeling results show that when the water content in Nafion 117 is low, H3O+is the main transfer ion among the different hydrated ions. However, at higher water content, the hydrated ion in the form of H+(H2O)2is the main transfer ion. It is also found that the negatively charged sulfonic acid group as the fortified point facilitates the proton transfer in Nafion 117 better than the free water molecule. The diffusion of the hydrated ion can be improved by increasing the cell temperature, the water content in Nafion, and the electric field intensity.

Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12 pyrope

2011 ◽  
Vol 22 (2) ◽  
pp. 169-175 ◽  
Author(s):  
Li Li ◽  
Donald J. Weidner ◽  
John Brodholt ◽  
Dario Alfè ◽  
G. David Price
Keyword(s):  
Ab Initio ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation

Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study

2018 ◽  
Vol 20 (38) ◽  
pp. 25031-25038 ◽  
Author(s):  
Šimon Budzák ◽  
Denis Jacquemin
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Ab Initio ◽  
Intramolecular Proton Transfer ◽  
Substitution Effects ◽  
Ab Initio Study

We have studied, using ab initio tools, a series of fluorescent julolidine derivatives, undergoing Excited State Intramolecular Proton Transfer (ESIPT) and some unexpected substitution effects have been found.

scholarly journals Dual-emissive 2-(2′-hydroxyphenyl)oxazoles for high performance organic electroluminescent devices: discovery of a new equilibrium of excited state intramolecular proton transfer with a reverse intersystem crossing process

2018 ◽  
Vol 9 (5) ◽  
pp. 1213-1220 ◽  
Author(s):  
Bijin Li ◽  
Linsen Zhou ◽  
Hu Cheng ◽  
Quan Huang ◽  
Jingbo Lan ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
High Performance ◽  
Intramolecular Proton Transfer ◽  
Intersystem Crossing ◽  
Dual Emission ◽  
Electroluminescent Devices ◽  
Organic Electroluminescent

Dual-emission of the enol-forms and keto-forms of 2-(2′-hydroxyphenyl)oxazoles and their application in OLEDs are investigated.

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