DFT Modeling of Reaction Mechanism and Ab Initio Microkinetics of Catalytic N2O Decomposition over Alkaline Earth Oxides: From Molecular Orbital Picture Account to Simulation of Transient and Stationary Rate Profiles

2013 ◽  
Vol 117 (36) ◽  
pp. 18488-18501 ◽  
Author(s):  
Witold Piskorz ◽  
Filip Zasada ◽  
Paweł Stelmachowski ◽  
Andrzej Kotarba ◽  
Zbigniew Sojka
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Alkaline Earth ◽  
N2o Decomposition ◽  
Dft Modeling ◽  
Stationary Rate

Study on Bi-bridge Reaction Mechanism by Ab initio Molecular Orbital Calculation

1994 ◽  
Vol 10 (02) ◽  
pp. 154-158
Author(s):  
Liu Yue ◽  
◽  
Zhao Cheng-Da ◽  
Huang Jing-An
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Calculation

A pairwise additivity scheme for conformational energies of substituted ethanes

1975 ◽  
Vol 343 (1632) ◽  
pp. 1-10 ◽  
Keyword(s):  
Large Deviations ◽  
Ab Initio ◽  
Dihedral Angle ◽  
Molecular Orbital ◽  
Methyl Groups ◽  
Molecular Orbital Calculations ◽  
Linear Combinations ◽  
Strongly Interacting ◽  
Conformational Energies

Ab initio molecular orbital calculations are used to explore additivity in the conformational energies of poly-substituted ethanes in terms of conformational energies of ethane and appropriate mono- and 1,2-di-substituted derivatives. Such relations would allow complex calculations for poly-substituted ethanes to be replaced by much simpler ones on a small number of parent molecules. General expressions for the linear combinations are derived from the assumption that interactions between vicinal substituents are pairwise additive and depend only on the vicinal dihedral angle. The additivity scheme is tested for 15 ethanes, di-, tri- or tetrasubstituted by cyano and methyl groups and for a smaller number of fluoroethanes. Additivity applies to within 0.1- 0.3 k J mol -1 in the methylethanes and mostly to within about 0.7- 0.8 kJ mol -1 in cyanoethanes. Large deviations are found among the geminally substituted fluoroethanes. It is suggested that the additivity approximation is most successful in the absence of strongly interacting geminal groups. Predictions are made of conformational energies of ten hexa(cyano- and methyl-) substituted ethanes.

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