Abstract
Abstract The temperature dependence of the proton chemical shift of n-pentane was calculated by the CNDO/2 method, taking into account the possible preferred conformations and the contributions from the diamagnetic, paramagnetic, and bond anisotropy terms. It was found that the bond anisotropy term contributes predominantly, while the diamagnetic term is not negligible, and that the paramagnetic term is negligible in comparison with these terms. The observed temperature dependence of the chemical shift can be reasonably explained by calculations using 570 cal/mol as the energy difference between the trans and gauche conformations, and also using 9.1×10−30 cm3 as the magnetic anisotropy of the C–C bond.
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