X-Ray Structural Studies Of Benzimidazole And Chalcone Derivatives
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Date
2015-04
Authors
Jama Asik, Safra Izuani
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Abstract
In this research, five new structures of benzimidazole derivatives and five new structures of chalcone derivatives have been studied by single crystal X-ray crystallography and density functional theory (DFT) methods. Density functional calculations have been carried out for the compound by using B3LYP method at 6-31G basis set. These ten samples have been prepared in order to determine their molecular structure, to analyze their crystal structure and their intramolecular and intermolecular interactions and to understand the influence of the interactions on the supramolecular arrangement of the molecules. The benzimidazole ring in all the benzimidazole derivatives is approximately planar. In the crystal packing, four of the structures are linked by intermolecular interactions into two-dimensional network and one structure is interconnected into three-dimensional network. The torsion angles between the benzimidazole ring and its substituent moieties are affected by the intermolecular interactions within the crystal structure. The enone moiety within all the chalcone derivatives adopts s-cis conformation and is planar with the benzene rings. The alkoxyl chain adopts an all-trans conformation in all structures. In the crystal packing, three structures are connected into one-dimensional network and the others are interconnected into two-dimensional network. In these derivatives, the intermolecular interactions are more concentrated within the hydroxyphenyl-enone moieties except one which has similar concentration of intermolecular interactions.
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Keywords
X-Ray , Chalcone Derivatives