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H and C NMR assignments of the three dicyclopenta-fused pyrene congeners |
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| Authors: | Marí a José Otero-Lobato,Remco W.A. Havenith,Patrick W. Fowler |
| Affiliation: | a Debye Institute, Organic Chemistry and Catalysis, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands b Debye Institute, Theoretical Chemistry Group, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands† c Department of Chemistry, University of Sheffield, Sheffield S3 7HF, UK d School of Biosciences, University of Exeter, Stocker Road, Exeter EX4 4QD, UK |
| Abstract: | Complete 1H and 13C NMR assignments of the (di-)cyclopenta-fused pyrene congeners, cyclopenta[cd]- (2), dicyclopenta[cd,fg]- (3), dicyclopenta[cd,jk]- (4) and dicyclopenta[cd,mn]pyrene (5), respectively, are achieved using two-dimensional (2D) NMR spectroscopy. The experimental 13C chemical shift assignments are compared with computed ab initio CTOCD-PZ2/6-31G∗∗13C chemical shifts; a satisfactory agreement is found. Substituent-induced chemical shifts in the pyrene core induced by annelation of cyclopenta moieties are discussed. Effects of dicyclopenta topology on electronic structure are illustrated for 3-5. |
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