Study Of The Reaction Mechanism Of Carbon A Chemical Related Products

In the present paper, ab initio quantum mechanics method was employed to investigate reaction mechnisms of a series of organic chemistry reactions on C-1 chemistry. Quantum chemistry Density Functional Theory (DFT) on the level of B3LYP/6-311++G(d, p) calculations was used to study all the reaction mechanism by Gaussian 03 proceeding. The results will be helpful to improve the conditions of reactions. The main contents of the paper are list below:1, The microcosmic reaction mechanism of methanol and carbon monoxide was studied by density functional theory (DFT). Then, the geometries of the reactants, transition states and products were optimized by using B3LYP method with 6-311++G(d,p) basis set. Vibration analysis and intrinsic reaction coordinate (IRC) method were employed to confirm the structure of transition state and search the reaction path, respectively. The energies of the species were corrected at the CCSD/6-311++G(d,p) level and the possible reaction mechanism of CH3OH+CO was proposed. Three probable reaction channels were found with the products respectively as methyl formate, acetic acid and glycollic aldehyde. Results showed that product as methyl formate (without any catalyst) was the dominant reaction channel with the activation energy of 364.715kJ·mol-1, which is relatively lower than that for acetic acid (460.775kJ·mol-1) and glycollic aldehyde (611.402kJ·mol-1). In addition, the energy calculations show that the formations of methyl formate and glycollic aldehyde are endothermic reaction while product as acetic acid is exothermic one.2, The microcosmic reaction mechanism of methyl formate downstream products (Formic acid, Formamide) was studied by density functional theory (DFT). Their reactions are HCOOCH3+H2Oâ†'HCOOH+H3COH, HCOOCH3+NH3â†'HCONH2+ H3COH. The geometries of the reactants, transition states and products were optimized by using B3LYP method with 6-311++G(d,p) basis set. Vibration analysis and intrinsic reaction coordinate (IRC) method were employed to confirm the structure of transition state and search the reaction path, respectively. The energies of the species were corrected at CCSD/6-311++G(d) level with the possible reaction mechanism of methyl formate downstream products proposed according to the calculated potential energy surface. Results showed that the activation energy of methyl formate downstream products (Formic acid, Formamide) were 340.947kJ·mol-1,300.62kJ·mol-1 respectively. In addition, the energy calculations show that the methyl formate downstream products are endothermic reaction.3, The microcosmic reaction mechanism of methyl formate and methyl formate was studied by density functional theory (DFT). The geometries of the reactants, transition states and products were optimized by using B3LYP method with 6-311++G(d,p) basis set. Vibration analysis and intrinsic reaction coordinate (IRC) method were employed to confirm the structure of transition state and search the reaction path, respectively. The energies of the species were corrected at the B3LYP/6-311++G(d,p) level. The possible main reaction mechanism of HCOOCH3 and HCOOCH3 was proposed, which is a bimolecular reaction. Six probable reaction channels were found. The products are acetic acid, methyl acetate and formic acid.