Quantum mechanical calculations of conformationally relevant 1H and 13C NMR chemical shifts of calixarene systems.
[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.
Bifulco
Giuseppe
G
Dipartimento di Chimica, Università di Salerno, Via S. Allende 43, I-84081 Baronissi (Salerno), Italy. bifulco@unisa.it
Gomez-Paloma
Luigi
L
Riccio
Raffaele
R
Gaeta
Carmine
C
Troisi
Francesco
F
Neri
Placido
P