title: Predicting experimental complexation-induced changes in (1)H NMR chemical shift for complexes between zinc-porphyrins and amines using the ab initio/GIAO-HF methodology.
abstract: Ab initio calculations were carried out on zinc-porphyrins complexed to several amines: N-(3,5-dimethyl-pyridin-4-yl)-formamide, 1,4-diazabiciclo[2.2.2]octane (DABCO), and 1-azabiciclo[2.2.2]octane (quinuclidine). The proton chemical shifts of these complexes were calculated ab initio at the GIAO-HF/6-311G//HF/3-21G level of theory, and the obtained values agree satisfactorily with experimental results. The complexation-induced changes in (1)H NMR chemical shifts correlate well with differences in association constants of several host-guest complexes.
authors.affiliation: Department of Chemistry, Universitat de les Illes Balears, 07071 Palma de Mallorca, Spain.
authors.forename: Rosa M
authors.initials: RM
authors.lastname: Gomila
authors.forename: David
authors.initials: D
authors.lastname: Quiñonero
authors.forename: Carmen
authors.initials: C
authors.lastname: Rotger
authors.forename: Carolina
authors.initials: C
authors.lastname: Garau
authors.forename: Antonio
authors.initials: A
authors.lastname: Frontera
authors.forename: Pablo
authors.initials: P
authors.lastname: Ballester
authors.forename: Antonio
authors.initials: A
authors.lastname: Costa
authors.forename: Pere M
authors.initials: PM
authors.lastname: Deyà