Calculation of NMR Spin-Spin Coupling Constants in Strychnine.
نویسندگان
چکیده
We compare the NMR indirect nuclear spin-spin coupling constants in strychnine calculated using density functional theory (DFT) with the semiempirical relativistic force field (RFF) method of Kutateladze and Mukhina (KM) (J. Org. Chem. 2015, 80, 10838-10848). DFT values significantly more accurate than those obtained by KM for their comparison with RFF values can be obtained, at a lower cost, by an appropriate selection of basis set.
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ورودعنوان ژورنال:
- The Journal of organic chemistry
دوره 81 22 شماره
صفحات -
تاریخ انتشار 2016