Proton-transfer-induced Photocleavage Reaction of Caged Compounds: Novel Insight into the Potential Energy Surfaces of Proton-assisted Photocleavage Reaction

2016 ◽  
Vol 45 (9) ◽  
pp. 1081-1083
Author(s):  
Takuya Honda ◽  
Yuka Ishida ◽  
Tatsuo Arai
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Caged Compounds ◽  
Energy Surfaces ◽  
Insight Into

scholarly journals Energy, orbital and structural stacking landscape of a purine homodimer system

2020 ◽  
Vol 139 (10) ◽  
Author(s):  
Tomasz Sierański
Keyword(s):  
Potential Energy ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Energy Sources ◽  
Energy Decomposition ◽  
Energy Surfaces ◽  
Orbital Analysis ◽  
Insight Into

Abstract The multidimensional study, combining the extensive calculations of potential energy surfaces for the parallel-displaced configurations and methods such as energy decomposition and natural bond orbital analysis, has been carried out. The resulted data give an energy, orbital and structural landscapes of this biologically essential system. The balance of the two energy sources, electrostatic and dispersion, is clearly visible. The obtained results, taken as a whole, provide an insight into the hierarchy of intermolecular interactions in the purine system, together with their sources.

Representation of potential energy surfaces by discrete polynomials: proton transfer in malonaldehyde

2000 ◽  
Vol 2 (18) ◽  
pp. 4095-4103 ◽  
Author(s):  
V. Aquilanti ◽  
G. Capecchi ◽  
S. Cavalli ◽  
C. Adamo ◽  
V. Barone
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Discrete Polynomials ◽  
Energy Surfaces

Ultrafast Dynamics of Protein Proton Transfer on Short Hydrogen Bond Potential Energy Surfaces: S65T/H148D GFP.

2010 ◽  
Vol 132 (5) ◽  
pp. 1452-1453 ◽  
Author(s):  
Minako Kondo ◽  
Ismael A. Heisler ◽  
Deborah Stoner-Ma ◽  
Peter J. Tonge ◽  
Stephen R. Meech
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Ultrafast Dynamics ◽  
Short Hydrogen Bond ◽  
Energy Surfaces

Theoretical insight into the C–H and C–C scission mechanism of ethane on a tetrahedral Pt4subnanocluster

RSC Advances ◽  
2015 ◽  
Vol 5 (51) ◽  
pp. 40978-40988 ◽  
Author(s):  
Hong-Quan Fu ◽  
Ben-Fang Su ◽  
Hua-Qing Yang ◽  
Chang-Wei Hu
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Activation Mechanism ◽  
First Excited State ◽  
State Potential ◽  
Energy Surfaces ◽  
Theoretical Insight ◽  
Insight Into

The activation mechanism of C2H6on a Pt4cluster has been theoretically investigated in the ground state and the first excited state potential energy surfaces at the BPW91/Lanl2tz, aug-cc-pvtz//BPW91/Lanl2tz, 6-311++G(d, p) level.

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