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Using ab initio density functional theory calculations, the electron localization function (ELF) of typical transition metal carbide TiC and nitride TiN were computed and analyzed to reveal their nature of the chemical bonds. The ELF approach was initially validated through typical examples of covalent-bonding Diamond (C) and ionic-bonding sodium chloride NaCl. Our results clearly demonstrate the dominantly ionic bonding characteristics of TiC and TiN. It is also suggested that the high mechanical hardness of TiC and TiN can be explained without evoking strong covalence.
The chalcones (1,3-diaryl-2-propenones) and their derivatives are important intermediates in organic synthesis and have widespread applications in medicinal industry. The title choloro chalcone derivative, 3-(3-chloro-4,5-dimethoxyphenyl)-1-(4,5-dimethoxy-2-methyl phenyl) prop-2-en-1-one, has been synthesized. It is characterized by FTIR, 1H NMR, 13C NMR and single crystal X-ray diffraction. Title compound crystallizes in monoclinic space group C2/c with a = 23.540(11) ?, b = 9.738(4) ?, c = 17.305(7) ?, β = 106.37 (3)°, V = 3806(3) ?3 and Z = 8. The mean plane of the two substituted benzene rings are twisted by 66.29 (12)° with respect to each other. Ab-initio and density functional Theory (DFT) calculations have been carried out for the title molecule using RHF/6-311G and B3LYP/6-311G basis set respectively. The calculated