1H-1H scalar coupling across two stacked aromatic rings: DFT calculations and experimental proof.
1H-1H scalar coupling across two stacked (parallel and eclipsed) aromatic rings has been revealed through the 1D and 2D 1H NMR analysis of a [2,2]paracyclophane and rationalized by means of density functional theory (DFT) calculation of the J values.
Bifulco
Giuseppe
G
Dipartimento di Scienze Farmaceutiche, Università di Salerno, Via Ponte Don Melillo, 84084 Fisciano, Salerno, Italy. bifulco@unisa.it
Mangoni
Alfonso
A
D006859:Hydrogen / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008956:Models, Chemical; D009574:Nitro Compounds / Q000737:chemistry*; D011083:Polycyclic Compounds / Q000737:chemistry*; D011789:Quantum Theory
C528017:4-nitro-13-amino-(2,2)paracyclophane; D009574:Nitro Compounds; D011083:Polycyclic Compounds; D006859:Hydrogen