Experimental and theoretical NMR study of 4-(1-pyrrolidinyl)piperidine
| Autor: | Metin Bilge, Cemal Parlak, Özgür Alver |
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| Jazyk: | angličtina |
| Rok vydání: | 2011 |
| Předmět: | |
| Zdroj: | Bulletin of the Chemical Society of Ethiopia, Vol 25, Iss 3, Pp 437-442 (2011) |
| Druh dokumentu: | article |
| ISSN: | 1011-3924 1726-801X |
| Popis: | The possible stable forms and molecular structure of 4-(1-pyrrolidinyl)piperidine (4-pypp) have been studied experimentally and theoretically using nuclear magnetic resonance (NMR) spectroscopy. 1H, 13C, 15N, DEPT, COSY and HETCOR NMR spectra of 4-pypp (C9H18N2) have been reported. Solvent effects on nuclear magnetic shielding tensors have been investigated using chloroform-d, methanol-d, acetone-d, dimethylsulfoxide-d and water-d. The magnitude of nJ(C,H) (n = 1, 2, 3) coupling constants of 4-pypp have been determined with selective 1H decoupled 13C NMR techniques. 1H, 13C, 15N NMR chemical shifts and 1-3J(C,H) coupling constants have also been calculated for the most stable two conformers, equatorial-equatorial (e-e) and axial-equatorial (a-e) forms of 4-pypp using DFT/6-311++G(d,p)//6-31G(d) level of theory. Results from experimental and theoretical data have showed that the molecular geometry and the mole fractions of stable conformers of 4-pypp are solvent dependent. |
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