Minimum Energy Reaction Path (MERP)

2016 ◽  
Author(s):  
Vladimir I. Minkin
Keyword(s):  
Reaction Path ◽  
Minimum Energy ◽  
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.

A Minimum Free Energy Reaction Path for the E2 Reaction between Fluoro Ethane and a Fluoride Ion

2004 ◽  
Vol 126 (31) ◽  
pp. 9492-9493 ◽  
Author(s):  
Bernd Ensing ◽  
Alessandro Laio ◽  
Francesco L. Gervasio ◽  
Michele Parrinello ◽  
Michael L. Klein
Keyword(s):  
Free Energy ◽  
Reaction Path ◽  
Minimum Free Energy ◽  
Fluoride Ion ◽  
Energy Reaction

Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane

2011 ◽  
Vol 89 (11) ◽  
pp. 1396-1402 ◽  
Author(s):  
Li Wang ◽  
Song Liu ◽  
Hongqing He ◽  
Jinglai Zhang
Keyword(s):  
Reaction Path ◽  
Hydrogen Abstraction ◽  
Single Point ◽  
Minimum Energy ◽  
State Theory ◽  
Stationary Points ◽  
Kinetic Properties ◽  
Direct Dynamics ◽  
Wide Range ◽  
Major Reaction

The kinetic properties of the reaction of F atoms with CH2H′CF2Cl are investigated by a dual-level direct dynamics method. Optimized geometries and frequencies of all the stationary points and extra points along the minimum-energy path (MEP) are obtained at the MPW1K/6–311+G(d,p) level of theory. Two complexes with energy less than that of the reactants are located in the two reactant paths, respectively. The energy profiles of two reactions are refined with the interpolated single-point energies (ISPE) method at the G3(MP2)/MPW1K level. The rate constants are evaluated using the canonical variational transition state theory (CVT) with a small-curvature tunneling correction (SCT) over a wide range of temperature 200–2000 K. Agreement between the calculated CVT/SCT rate constant and the experimental value is good at 295 K. Our calculations show that the reaction path CH2H′CF2Cl + F → CH2CF2Cl + H′F (Ra) is the major reaction path below 400 K. Moreover, the contribution of CH2H′CF2Cl + F → CHH′CF2Cl + HF (Rb) to the whole reaction increases with the temperature increasing and exceeds path Ra to be the major reaction path.

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
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