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DFT theory study of reaction of OH+C_2H_2N←C_2H_3+NO→OH+C_2H_2N

Rongshun Wang

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Abstract

The mechanisms of the reactions C_2H_3+NO→CH_3+NCO and C_2H_3+NO→OH+C_2H_2N have been studied by density functional theory.The geometries of reactants,intermediates,transition states and products have been optimized by B3LYP/6-31G(d) basis set.Single point energies were calculated at CCSD/6-311G++(d,p)level.Along the reaction path eleven intermediates and ten transition states were obtained through frequency analysis.The isomerization has been discussed.The results show that the tenth intermediate is the most steady one,whose energy is 308.479 kJ/mol lower than the reactants.The energy of the transition states 1/3,2/5,3/4,4/8 are higher than the reactants,among which 3/4 is the highest one.The path(a) and path(b)are exothermic with 111.059 and 96.619 (kJ/mol) exothermic value calculated respectively.

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What this paper is about

The mechanisms of the reactions C_2H_3+NO→CH_3+NCO and C_2H_3+NO→OH+C_2H_2N have been studied by density functional theory.The geometries of reactants,intermediates,transition states and products have been optimized by B3LYP/6-31G(d) basis set.Single point energies were calculated at CCSD/6-311G++(d,p)level.Along the reaction path eleven intermediates and ten transition states were obtained through frequency analysis.The isomerization has been discussed.The results show that the tenth intermediate is the most steady one,whose energy is 308.479 kJ/mol lower than the reactants.The energy of the transition states 1/3,2/5,3/4,4/8 are higher than the reactants,among which 3/4 is the highest one.The path(a) and path(b)are exothermic with 111.059 and 96.619 (kJ/mol) exothermic value calculated respectively.

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Available abstract

The mechanisms of the reactions C_2H_3+NO→CH_3+NCO and C_2H_3+NO→OH+C_2H_2N have been studied by density functional theory.The geometries of reactants,intermediates,transition states and products have been optimized by B3LYP/6-31G(d) basis set.Single point energies were calculated at CCSD/6-311G++(d,p)level.Along the reaction path eleven intermediates and ten transition states were obtained through frequency analysis.The isomerization has been discussed.The results show that the tenth intermediate is the most steady one,whose energy is 308.479 kJ/mol lower than the reactants.The energy of the transition states 1/3,2/5,3/4,4/8 are higher than the reactants,among which 3/4 is the highest one.The path(a) and path(b)are exothermic with 111.059 and 96.619 (kJ/mol) exothermic value calculated respectively.

Key concepts: Exothermic reaction, Isomerization, Transition state, Chemistry, Density functional theory, Basis set, Physical chemistry, Computational chemistry

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DFT theory study of reaction of OH+C_2H_2N←C_2H_3+NO→OH+C_2H_2N — Research Paper | ScholarLens