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X-ray and DFT calculated structures of 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-phenylthiosemicarbazone and 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-(4-chlorophenyl)thiosemicarbazone
(Pleiades Publishing Inc, 2014) Sahin, Z. S.; Septioglu, E.; Calis, U.; Isik, S.
Crystal and molecular structures of two new compounds 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-phenylthiosemicarbazone, C22H19N5S, (I) and 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-(4-chlorophenyl)thiosemicarbazone, C22H18ClN5S, (II) have been determined by single-crystal X-ray diffraction. Molecular geometries from X-ray experiment of I and II have been compared with those calculated using the Density Functional Theory (DFT) with B3LYP/6-31G(d,p) basis set. Both compounds crystallize in the monoclinic space group P2(1)/c with Z = 4: a = 13.2880(5), 14.2648(3) , b = 9.4122(2), 9.3892(3) , c = 15.6341(6), 15.6268(4) , beta = 101.779(3)A degrees, 104.926(2)A degrees, for I and II, respectively. An extensive two-dimensional network of N-Ha <-N hydrogen bonds and pi-ring interactions are responsible for crystal stabilization in both structures.