Ö. Alver, C. Parlak, M. Bilge
Aug 4, 2011
Citations
0
Influential Citations
2
Citations
Journal
Bulletin of The Chemical Society of Ethiopia
Abstract
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. 1 H, 13 C, 15 N, DEPT, COSY and HETCOR NMR spectra of 4-pypp (C 9 H 18 N 2 ) 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 n J(C,H) (n = 1, 2, 3) coupling constants of 4-pypp have been determined with selective 1 H decoupled 13 C NMR techniques. 1 H, 13 C, 15 N NMR chemical shifts and 1-3 J(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. KEY WORDS : 4-(1-Pyrrolidinyl)piperidine, NMR, DFT, Axial, Equatorial Bull. Chem. Soc. Ethiop. 2011 , 25(3), 437-442.