Synthesis and characterization of new N-heterocyclic carbene ligands: 1,3-Bis(acetamide)imidazol-3-ium bromide and 3-(acetamide)-1-(3-aminopropyl)-1H-imidazol-3-ium bromide

Synthesis, Structural Analysis, and Biological Activities of Some Imidazolium Salts

“…The calculated parameters of the common properties of the molecules are presented in Table 1 . Although the molecules differ from each other by their moieties bonded to the imidazole rings, the bond lengths, the bond angles, and the dihedral angles belong to the ring, and its immediate vicinity are in good agreement with each other and with the corresponding X-ray diffractometer (XRD) results of previously investigated similar molecule 1,3-bis(acetamide)imidazol-3-ium bromide which was crystallized successfully [ 22 ]. The dihedral angles chosen on the imidazole ring are either about 0° or 180°, implying the aromatic structure as expected.…”

“…Their molecular structures were theoretically determined, and they were confirmed by comparing calculated 1 H, 13 C NMR, and IR spectra with those of experimentally observed data. Also, the calculated structures were verified by the XRD results on a similar imidazole salt [ 22 ].…”

“…The NMR measurements were taken in dilute D 2 O solution, while the IR spectra were recorded in the solid KBr pellet. Therefore, NMR and infrared spectra may reflect different molecular structures as the molecule surrounded by D 2 O molecules in NMR spectra while the intermolecular interactions exist in the IR spectra, especially on -CH and -OH bonds [ 22 ]. On the theoretical calculation side, the crystalline phase calculations were excluded due to the single crystal form of the molecules obtained for X-ray analysis.…”

“… The data of the molecule showed by L in the last column reflect the X-ray diffraction measurements and calculated values on 1,3-bis(acetamide)imidazol-3-ium bromide as given in [ 22 ]. The numbers in the paranthesis indicates the experimental error margins on the specific measurements.…”

EXPERIMENTAL AND THEORETICAL ANALYSIS OF N,N’-(ETHANE-1,2-DIYLBIS(4,1-PHENYLENE))BIS(1-(THIOPHEN-2-YL)METHANIMINE) AND N,N’-(ETHANE-1,2-DIYLBIS(4,1-PHENYLENE))BIS(1-(4-METHYLTHIOPHEN-2-YL)METHANIMINE) SCHIFF BASE LIGANDS

“…In Gaussian G09w program package 20 , calculations were made by 6-311++G(2d,p) basis set using B3LYP theory with Becke's three parameter hybrid variable function and Lee-Yang-Parr's correlation function. [22][23][24][25][26] NMR and FT-IR spectrums were calculated from optimized geometrics using the same method and basis set. GIAO method was used in theoretical 1 Hand 13 C-NMR chemicals shift formations.…”