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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 aexo = ?1.71 G, aendo = ?4.25 G, aβ= 11.41 G, aα1 = ?66.01 G and aα2 = ?64.73 G.  相似文献   

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