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.
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.
Gomila
Rosa M
RM
Department of Chemistry, Universitat de les Illes Balears, 07071 Palma de Mallorca, Spain.
Quiñonero
David
D
Rotger
Carmen
C
Garau
Carolina
C
Frontera
Antonio
A
Ballester
Pablo
P
Costa
Antonio
A
Deyà
Pere M
PM