Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate

2017 ◽  
Vol 147 (13) ◽  
pp. 134109 ◽  
Author(s):  
Piotr Ordon ◽  
Ludwik Komorowski ◽  
Mateusz Jedrzejewski
Keyword(s):  
Minimum Energy ◽  
Conceptual Dft ◽  
Reaction Coordinate ◽  
Energy Reaction

Quantum-chemical study of energy surface and the minimum-energy reaction path of the proton transfer along O-H...N hydrogen bond in acetic acid-imidazole x 2 H2O system

1982 ◽  
Vol 47 (7) ◽  
pp. 1893-1896 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bond ◽  
Acetic Acid ◽  
Proton Transfer ◽  
Quantum Chemical ◽  
Energy Surface ◽  
Reaction Path ◽  
Minimum Energy ◽  
Quantum Chemical Study ◽  
Energy Minimum ◽  
Energy Reaction

The semi-empirical quantum-chemical PCILO method has been used for calculation of the energy surface of the proton transfer along the O-H...N hydrogen bond in acetic acid-imidazole . 2 H2O system. The PCILO calculations gave the energy surface with two minima. The most stable minimum corresponds to the O-H...N hydrogen bond and has been found at the distances RH...N = 0.149 nm and RO...N = 0.107 nm. According to the PCILO calculations the proton transfer is accompanied by significant changes in the O...N distance. The second energy minimum corresponding to the proton transfer O-...NH+ complex has been found at RH...N = 0.10 nm and RO...N = 0.30 nm. The approximative minimum energy reaction path for the proton transfer has been calculated by the procedure developed by Muller and Brown. The calculated energy barrier represents a value 376.15 kJ/mol. The second energy minimum lies higher by 246 kJ/mol.

Minimum energy reaction profiles for ATP hydrolysis in myosin

2011 ◽  
Vol 31 ◽  
pp. 1-4 ◽  
Author(s):  
Bella L. Grigorenko ◽  
Ilya A. Kaliman ◽  
Alexander V. Nemukhin
Keyword(s):  
Atp Hydrolysis ◽  
Minimum Energy ◽  
Energy Reaction
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