Infrared spectroscopy of gas phase C3H5+: The allyl and 2-propenyl cations

作者: Gary E. Douberly , Allen M. Ricks , Paul v. R. Schleyer , Michael A. Duncan

DOI: 10.1063/1.2828553

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摘要: C3H5+ cations are probed with infrared photodissociation spectroscopy in the 800-3500 cm(-1) region using method of rare gas tagging. The ions and their complexes Ar or N2 produced a pulsed electric discharge supersonic expansion cluster source. Two structural isomers characterized, namely, allyl (CH2CHCH2+) 2-propenyl (CH3CCH2+) cations. spectrum cation confirms previous theoretical condensed phase studies C(2nu) charge delocalized, resonance-stabilized structure. is consistent C(s) symmetry structure having nearly linear CCC backbone hyperconjugatively stabilizing methyl group.

参考文章(32)
M. Okumura, L. I. Yeh, J. D. Myers, Yuan T. Lee, Infrared spectra of the solvated hydronium ion: Vibrational predissociation spectroscopy of mass-selected H3O+.cntdot.(H2O)n.cntdot.(H2)m The Journal of Physical Chemistry. ,vol. 94, pp. 3416- 3427 ,(1990) , 10.1021/J100372A014
Paul von R. Schleyer, G. K. Surya Prakash, Stable carbocation chemistry John Wiley & Sons. ,(1997)
Michael T. Bowers, Gas phase ion chemistry Elsevier Science. ,(1979)
Gustavo E. Scuseria, Gernot Frenking, Kwang S. Kim, Clifford E. Dykstra, Theory and applications of computational chemistry : the first forty years Elsevier. ,(2005)
Paul M. Mayer, John L. Holmes, Christiane Aubry, Assigning Structures to Ions in Mass Spectrometry ,(2006)
Xi Xing, Beth Reed, Kai-Chung Lau, C. Y. Ng, Xu Zhang, G. Barney Ellison, Vacuum ultraviolet laser pulsed field ionization-photoelectron study of allyl radical CH2CHCH2. Journal of Chemical Physics. ,vol. 126, pp. 171101- 171101 ,(2007) , 10.1063/1.2737443
D. A. Williams, T. W. Hartquist, The molecular astrophysics of stars and galaxies Clarendon Press. ,(1998)
L. Radom, P. C. Hariharan, J. A. Pople, P. V. R. Schleyer, Molecular orbital theory of the electronic structure of organic compounds. XIX. Geometries and energies of C3H5 cations. Energy relations among allyl, vinyl, and cyclopropyl cations Journal of the American Chemical Society. ,vol. 95, pp. 6531- 6544 ,(1973) , 10.1021/JA00801A003
Michael T. Bowers, Daniel D. Elleman, Rebecca M. O'Malley, Keith R. Jennings, Analysis of ion-molecule reactions in allene and propyne by ion cyclotron resonance The Journal of Physical Chemistry. ,vol. 74, pp. 2583- 2589 ,(1970) , 10.1021/J100707A001