Quantum mechanical calculations of conformationally relevant 1H and 13C NMR chemical shifts of calixarene systems |
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Authors: | Bifulco Giuseppe Gomez-Paloma Luigi Riccio Raffaele Gaeta Carmine Troisi Francesco Neri Placido |
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Institution: | Dipartimento di Chimica, Università di Salerno, Via S. Allende 43, I-84081 Baronissi (Salerno), Italy. bifulco@unisa.it |
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Abstract: | graphs: see text] QM GIAO calculations of 13C and 1H chemical shift values of the ArCH2Ar group have been performed, using the hybrid DFT functional MPW1PW91 and the 6-31G(d,p) basis set, on some representative calixarenes and on a series of simplified calixarene models allowing derivation of chemical shift surfaces versus phi and chi dihedral angles. A good reproduction of experimental data was obtained. The applicability of chemical shift surfaces in the study of calixarene conformational features is illustrated. |
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