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Alver O: Complete experimental and theoretical proton and carbon nuclear magnetic resonance spectral assignments, molecular structure and conformational study of 1-cyclohexylpiperazine and 1-(4-pyridyl) piperazine. Magn Reson Chem. 2010 Jan;48(1):53-60.
The possible stable forms and molecular structures of 1-cyclohexylpiperazine (1-chpp) and 1-(4-pyridyl) piperazine (1-4pypp) molecules have been studied experimentally and theoretically using nuclear magnetic resonance (NMR) spectroscopy. (13) C, (15) N cross-polarization magic-angle spinning NMR and liquid phase (1) H, (13) C, DEPT, COSY, HETCOR and INADEQUATE NMR spectra of 1-chpp (C (10) H (20) N (2)) and 1-4pypp (C (9) H (13) N (2)) have been reported. Solvent effects on nuclear magnetic shielding tensors have been investigated using CDCl (3), CD (3) OD, dimethylsulfoxide (DMSO)-d (6), (CD (3))(2) CO, D (2) O and CD (2) Cl (2). (1) H and (13) C NMR chemical shifts have been calculated for the most stable two conformers, equatorial-equatorial (e-e) and axial-equatorial (a-e) forms of 1-chpp and 1-4pypp using B3LYP/6-311++G (d,p)//6-31G (d) level of theory. Results from experimental and theoretical data showed that the molecular geometry and the mole fractions of stable conformers of both molecules are solvent dependent. |
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