Vibrational spectroscopic study of the electron transfer for the Cl- + CH3Cl S(N)2 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.
Zhou
Zhengyu
Z
Department of Chemistry, Qufu Normal University, Shandong, People's Republic of China. zhengyu@qfnu.edu.cn
Zhou
Xinming
X
Fu
Hui
H
Tian
Laijin
L
D002712:Chlorides / Q000737:chemistry*; D008737:Methyl Chloride / Q000737:chemistry*; D013057:Spectrum Analysis
D002712:Chlorides; D008737:Methyl Chloride