Abstract
An asymmetrically distorted structure of the n-pentane radical cation ( trans– trans) has been located in B3LYP/6-311G(d,p) calculations, and it has a C s symmetric geometry with one of the two central C–C bonds elongated. The B3LYP and CI calculations indicate that the C s structure is lower in energy than the C 2ν ( 2 B 2 ) structure. The calculated isotropic proton hyperfine coupling constants for the C s and C 2ν ( 2 B 2 ) structures are in fairly good agreement with the experimental couplings observed in an SF 6 matrix and in an C 6F 14 matrix, respectively.
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