FT-IR and NMR investigation of 2-(1-cyclohexenyl)ethylamine: A combined experimental and theoretical study

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

“…The operating frequencies were 500. 13 The CP/MAS NMR experiments were carried out on a Bruker Avance-300 WB equipped with a 4-mm CP/MAS probe. The operating frequencies were 75.47 and 30.41 MHz for 13 C and 15 N, respectively.…”

“…13 The CP/MAS NMR experiments were carried out on a Bruker Avance-300 WB equipped with a 4-mm CP/MAS probe. The operating frequencies were 75.47 and 30.41 MHz for 13 C and 15 N, respectively. External referencing was performed relative to glycine molecule for 13 C and 15 N nuclei.…”

“…The operating frequencies were 75.47 and 30.41 MHz for 13 C and 15 N, respectively. External referencing was performed relative to glycine molecule for 13 C and 15 N nuclei. All solid NMR experiments were performed using high power hydrogen decoupling.…”

“…[20] 1D and 2D hetero-and homonuclear NMR methods enable to get full assignments and structural information of organic compounds. [21 -23] In this work, 1 H, 13 C, DEPT, COSY, HETCOR and INADEQUATE NMR spectra and 13 C, 15 N cross-polarization magic-angle spinning (CP/MAS) NMR spectra of 1-chpp and 1-4pypp have been reported. Solvent effects on molecular geometry, nuclear magnetic shieldings with various solvents, have been investigated.…”

“…Solvent effects on molecular geometry, nuclear magnetic shieldings with various solvents, have been investigated. 1 H and 13 C NMR chemical shifts of 1-chpp and 1-4pypp have been calculated for the two most stable conformers of the title molecules with B3LYP/6-311++G(d,p)//6-31G(d) level of theory.…”