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- W2007944094 abstract "Abstract Ab initio calculations at minimal (STO-3G) and extended (4-31G) basis levels have been carried out for the cyclopropylcarbinyl radical using the unrestricted Hartree-Fock procedure. It is found that the ordering of the long-range proton isotropic hyperfine coupling constants are opposite to the results obtained from semi-empirical INDO calculations. The coupling constants for the extended basis set are a exo = −1.71 G, a endo = −4.25 G, a β = 11.41 G, a α1 = −66.01 G and a α2 = −64.73 G." @default.
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- W2007944094 date "1976-11-01" @default.
- W2007944094 modified "2023-09-27" @default.
- W2007944094 title "An ab initio calculation of the cyclopropylcarbinyl radical" @default.
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- W2007944094 doi "https://doi.org/10.1016/0022-2860(76)80111-1" @default.
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