title: Site-selective dissociation processes of cationic ethanol conformers: the role of hyperconjugation.
abstract: In present report, we explored hyperconjugation effects on the site- and bond-selective dissociation processes of cationic ethanol conformers by the use of theoretical methods (including configuration optimizations, natural bond orbital (NBO) analysis, and density of states (DOS) calculations, etc.) and the tunable synchrotron vacuum ultraviolet (SVUV) photoionization mass spectrometry. The dissociative mechanism of ethanol cations, in which hyperconjugative interactions and charge-transfer processes were involved, was proposed. The results reveal Cα-H and C-C bonds are selectively weakened, which arise as a result of the hyperconjugative interactions σCα-H → p in the trans-conformer and σC-C → p in gauche-conformer after being ionized. As a result, the selective bond cleavages would occur and different fragments were observed.
authors: MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, College of Biophotonics, South China Normal University , Guangzhou 510631, P. R. China.
authors: Weixing
authors: W
authors: Li
authors: Yongjun
authors: Y
authors: Hu
authors: Fuyi
authors: F
authors: Liu
authors: Xiaobin
authors: X
authors: Shan
authors: Liusi
authors: L
authors: Sheng
mesh_terms: D002412:Cations / Q000737:chemistry*; D004583:Electrons; D000431:Ethanol / Q000737:chemistry*; D013058:Mass Spectrometry; D008956:Models, Chemical
chemical_list: D002412:Cations; D000431:Ethanol