Vibrational analysis for multi-channel decomposition reactions of o-pyridyl radical based on DFT methods.
The decomposition reaction pathways of o-pyridyl were investigated extensively at the B3LYP/6-311G** level. With the relative energies after zero-point energy correction, the potential energy surface was drawn out. The vibrational frequencies for all species were predicted and the reaction mechanism was elucidated utilizing vibrational frequencies and vibrational mode analysis. The primary products of o-pyridyl decomposition reactions are acetylene and cyanoacetylene.
Cheng
Xueli
X
Department of Chemistry, Taishan College, Taian, Shandong 271021, PR China. ching108@sohu.com
Niu
Linhai
L
Zhao
Yanyun
Y
Zhou
Zhengyu
Z
D000114:Acetylene / Q000737:chemistry; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006859:Hydrogen; D008956:Models, Chemical; D008962:Models, Theoretical; D011725:Pyridines / Q000737:chemistry*; D012984:Software; D013053:Spectrophotometry / Q000379:methods*; D014732:Vibration
D011725:Pyridines; D006859:Hydrogen; C023666:pyridine; D000114:Acetylene