Structure and Dissociation Pathways of Protonated Tetralin (1,2,3,4-Tetrahydronaphthalene)

摘要: The infrared multiple-photon dissociation (IRMPD) spectrum of protonated tetralin (1,2,3,4-tetrahydronaphthalene, THN) has been recorded using an free electron laser coupled to a Fourier transform ion cyclotron mass spectrometer. IR-induced fragmentation the parent [THN + H] +, m/z 133, yielded single fragment at 91. No evidence for ions 131 or 132 was observed, indicating that THN ejects neither atomic H nor molecular H2. Comparison experimental with density functional calculations (B3LYP/6-311++G(d,p)) two possible isomers identifies preference position protonation. Possible decomposition pathways starting from both H(5)]+ and H(6)]+ are investigated. potential energy profiles computed these routes reveal (1) 91 ionic product resembles benzylium ion, but extra hydrogen methylene substituents in various ortho, meta, para confo...