Generation of two isomers of C5H from the corresponding anions. A theoretically motivated mass spectrometric study

SJ Blanksby, S Dua, JH Bowie

Index: Blanksby, Stephen J.; Dua, Suresh; Bowie, John H. Journal of Physical Chemistry A, 1999 , vol. 103, # 26 p. 5161 - 5170

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Citation Number: 43

Abstract

Molecular orbital calculations have predicted the stability of a range of connectivities for the radical C5H potential surface. The most energetically favorable of these include the linear C4CH geometry and two ring-chain structures HC2C3 and C2C3H. The corresponding anions are also shown to be theoretically stable, and furthermore, a fourth isomer, C2CHC2, is predicted to be the most stable anion connectivity. These results have motivated ...