Bifulco Giuseppe, Riccio Raffaele, Gaeta Carmine, Neri Placido
Dipartimento di Scienze Farmaceutiche, Università di Salerno, Via Ponte don Melillo, 84084 Fisciano SA, Italy.
Chemistry. 2007;13(25):7185-94. doi: 10.1002/chem.200700238.
QM GIAO calculations of (13)C and (1)H chemical shift values of the ArCH(2)Ar group in N-, O-, and S-substituted calixarene systems were performed with a hybrid DFT functional MPW1PW91 and 6-31G(d,p) basis set. A good reproduction of experimental data was obtained for some representative calixarenes and for a series of simplified calixarene models. This allowed the derivation of chemical shift surfaces versus phi and chi dihedral angles. The applicability of chemical shift surfaces in the study of calixarene conformational features is illustrated.
使用杂化密度泛函理论（DFT）的MPW1PW91泛函和6-31G(d,p)基组，对N-、O-和S-取代杯芳烃体系中ArCH₂Ar基团的¹³C和¹H化学位移值进行了量子力学广义膺势法（QM GIAO）计算。对于一些具有代表性的杯芳烃和一系列简化的杯芳烃模型，实验数据得到了很好的重现。这使得能够得出化学位移曲面与φ和χ二面角的关系。说明了化学位移曲面在杯芳烃构象特征研究中的适用性。
