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