Xinming Zhou

Vibrational mode analysis for the multi-channel reaction of CH3O+CO

Abstract All species involved in the multi-channel reaction of CH 3 O with CO have been optimized utilizing the G aussian 94 procedure package at the B3LYP/6-311++G** level. The vibrational mode analysis is used to elucidate the relationships of the transition states, intermediate and the products. The extensive investigation shows that the reaction mechanism is reliable.

Reaction mechanism for the F+CH2CO reaction system based on density functional theory and vibrational mode analysis

Abstract On the basis of full optimizations for all species involved F+CH2CO reaction system using Gaussian 94 package at B3LYP/6-311++G** level, the reaction mechanism is studied extensively. The potential energy surface is drawn out. With vibrational mode analysis and the electron population analysis, we proved that the main products are CO+CH2F, and the main reaction channel is F+CH2CO→CH2FCO→TS1→CO+CH2F.

Investigation on mechanism of the decomposition reaction of CH3OF with vibrational mode analysis

All species involved in the multi-channel decomposition reaction of CH(3)OF have been investigated using density functional theory. The molecular geometries for various species are optimized employing B3LYP method implementing 6-311++G** basis set. The potential energy surface is drawn out for this reaction. The vibrational mode analysis is used to elucidate the relationships of the transition states, intermediate and the products. The extensive investigation shows that the reaction mechanism is reliable.

Vibrational spectroscopic study of the electron transfer for the Cl−+CH3Cl SN2 reaction in the gas phase

The vibrational spectra study of electron transfer of Cl- + CH3Cl --> ClCH3 + Cl- reaction has been examined by density function theory (DFT) calculations at 6-311 + +G** level in this paper. This reaction includes old bond rupture, new bond formation and electronic transfer in the intermolecular. The vibrational frequencies and vibrational modes of reactant, precursor complex, transition state, successor complex and product are analyzed. The relationship and the change among them can confirm the rupture of bond, the formation of bond and the process of electron transfer.

Theoretical investigation of the conformation for 2-butanimine

The molecular structure and conformational stability of 2-butanimine have been investigated using ab initio and density functional theory methods. The molecular geometries for various conforms are optimized employing MP2, BLYP, and B3LYP methods implementing 6-311++G∗∗ basis sets. From the calculations, the molecules are predicated to exist in four stable conformers with the (E)-sp form being slightly lowers in energy than the other ones. The vibrational frequencies for the four conforms are computed at different levels and compared to the fundamental values. The results indicate that B3LYP frequencies reproduce the experimental values satisfactorily. On the basis of the comparison between calculated and experimental results, the fundamental vibrational modes are assigned. Through the analysis of the vibrational modes and frequencies for the four conformers, we can conclude that the vibrational quantum number ν is a crucial variable to get reasonable energy difference between various conformations.

Vibrational spectra study of the isomerizational reaction of nitryl hydride.

The vibrational spectral study of the isomerization reaction of nitryl hydride is presented in this paper. The isomerizational reaction includes old bond rupture, new bond formation and electronic transfer in the intramolecule. For the isomerizational reaction, the vibrational modes, the vibrational frequencies and the force constants of the reactant, the transition states and product are analyzed. The relationship and the change among them can confirm the rupture of bond, the formation of bond and the process of electron transfer.

Structure and vibrational frequencies of 2-butanimine

The conformational behavior and structural stability of 2-butanimine were investigated by utilizing ab initio calculations with 6-311++G** basis set at HF, MP2, B3LYP and BLYP levels. The vibrational frequencies of 2-butanimine were computed. Complete vibrational assignments were made on the basis of normal coordinate calculations for stable conformer of the molecule. HF results without scaled quantum mechanical (SQM) force field procedure considered are in bad agreement with experimental values. Of the two DFT methods, BLYP reproduces the observed fundamental frequencies most satisfactorily with the mean absolute deviation of the non-CH stretching modes less than 21.3 cm(-1). The results indicate that BLYP calculation is a very promising approach for understanding the observed spectral features.