Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1136, Issue -, Pages 263-270Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2017.02.022
Keywords
Imidazole; Carbene; XRD; Density functional theory; Antibacterial; Cytotoxicity
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Two new pincer type N-heterocyclic carbene ligands were synthesized. The compounds were characterized by FTIR, NMR (H-1, C-13) GC-MS and elemental analyses. They were also both modelled by DFT calculations as the crystal structure of 1,3-bis(acetamide)imidazol-3-ium bromide was determined by XRD which is an orthorhombic system with space group P2(1)2(1)2. The structural analyses in gas phase were realized by comparing the experimental NMR and IR spectra with those of the theoretical calculations. In vitro biological activities of the molecules were determined and found that one of them exhibits significant cytotoxic activity. (C) 2017 Elsevier B.V. All rights reserved.
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