title: Vibrational analysis for multi-channel decomposition reactions of o-pyridyl radical based on DFT methods.
abstract: 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.
authors.affiliation: Department of Chemistry, Taishan College, Taian, Shandong 271021, PR China. ching108@sohu.com
authors.forename: Xueli
authors.initials: X
authors.lastname: Cheng
authors.forename: Linhai
authors.initials: L
authors.lastname: Niu
authors.forename: Yanyun
authors.initials: Y
authors.lastname: Zhao
authors.forename: Zhengyu
authors.initials: Z
authors.lastname: Zhou
mesh_terms: 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
chemical_list: D011725:Pyridines; D006859:Hydrogen; C023666:pyridine; D000114:Acetylene