1H-1H scalar coupling across two stacked aromatic rings: DFT calculations and experimental proof |
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| Authors: | Bifulco Giuseppe Mangoni Alfonso |
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| Affiliation: | Dipartimento di Scienze Farmaceutiche, Università di Salerno, Via Ponte Don Melillo, 84084 Fisciano, Salerno, Italy. bifulco@unisa.it |
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| Abstract: | 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. |
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| Keywords: | quantum chemical calculations NMR spectroscopy spin–spin coupling constants density functional theory |
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