Schofield Mark H, Sorel Marie-Adele, Manalansan Ryan J, Richardson David P, Markgraf J Hodge
Department of Chemistry, Williams College, Williamstown, MA 01267-2692, USA.
Magn Reson Chem. 2006 Sep;44(9):851-5. doi: 10.1002/mrc.1860.
The synthesis and assignment of 15N and 13C NMR signals of the isoxazole ring in a series of para-substituted 3-phenyl derivatives are reported. DFT calculations of 15N and 13C chemical shifts are presented and compared to observed values. Substituent effects are interpreted in terms of the Hammett correlation and calculated bond orders.
报道了一系列对位取代的3-苯基衍生物中异恶唑环的¹⁵N和¹³C NMR信号的合成与归属。给出了¹⁵N和¹³C化学位移的密度泛函理论（DFT）计算结果，并与观测值进行了比较。根据哈米特相关性和计算得到的键级对取代基效应进行了解释。
