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- W1974961320 abstract "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 6 F 14 matrix, respectively." @default.
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- W1974961320 date "2000-04-01" @default.
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- W1974961320 title "The asymmetric structure of the n-pentane radical cation: a theoretical study" @default.
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- W1974961320 doi "https://doi.org/10.1016/s0009-2614(00)00317-1" @default.
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