Intra- and intermolecular proton transfer reactions in 2-phenyl substituted benzazoles

1992 ◽  
Vol 104 (6) ◽  
pp. 635-647
Author(s):  
Sneh K. Dogra
Keyword(s):  
Proton Transfer ◽  
Transfer Reactions ◽  
Intermolecular Proton Transfer ◽  
Proton Transfer Reactions

Effect of electronic excitation to intermolecular proton transfer in bulk nitromethane: Tuned parameter SCC-DFTB and first principles study

2015 ◽  
Vol 14 (02) ◽  
pp. 1550013 ◽  
Author(s):  
Feng Guo ◽  
Hong Zhang ◽  
Chao-Yang Zhang ◽  
Xin-Lu Cheng ◽  
Hai-Quan Hu
Keyword(s):  
Proton Transfer ◽  
First Principles ◽  
Density Functional ◽  
Tight Binding ◽  
Transfer Reactions ◽  
Singlet Ground State ◽  
Functional Theory ◽  
Intermolecular Proton Transfer ◽  
Proton Transfer Reactions ◽  
Dynamics Simulations

To understand the reaction mechanism involving hydrogen transfers through hydrogen-bond bridge, we carried out both Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) calculations of bulk nitromethane and Density Functional Theory (DFT) calculations of singlet ground state/triplet excited state molecular nitromethane using B3LYP functional. Firstly, we tuned the repulsive parameters of the SCC-DFTB method for nitromethane with dataset calculated from DFT at B3LYP/6-311g level. The molecular dynamics simulations are carried out with tuned parameters to get the dynamical properties of the bulk nitromethane, and the static calculations are intended to give energy profile of the reaction process. These calculations indicate the excitation of nitromethane molecule making the proton transfer reactions possible, and lowering the reaction barrier.

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