期刊名称：International Journal of Innovative Research in Science, Engineering and Technology
印刷版ISSN：2347-6710
电子版ISSN：2319-8753
出版年度：2016
卷号：5
期号：5
页码：7099
DOI：10.15680/IJIRSET.2016.0505067
出版社：S&S Publications
摘要：cis-chloridobis(1,10-phenanthroline- 2N,N')cadmium(II), with molecular formula (C12H8N2)2CdCl2, hasbeen synthesized. It is monoclinic, P21/c, a 9.5810(2) Å, b = 15.1388(3) Å, c = 14.6232(3) Å and β=99.486(1)˚. In thetitle complex, the Cd(II) ion is coordinated by four N atoms of two bis-chelating 1,10-phenanthroline (phen) ligands,and two chloride ligand in a distorted octahedral environment. The dihedral angle between the two phen ligands is90.40˚. In the crystal structure, complex molecules and chloride ions are linked into centrosymmetric four-componentclusters by intermolecular C-H Cl hydrogen bonds. Both the chlorine atoms in the asymmetric unit are refined asdisordered over two sites with fixed occupancies of ratios 0.55:0.45. The IR spectral data suggest the binding ofcadmium atom to the 1,10-phenanthroline ligand which is in agreement with the crystal structure determination. Theligand is docked to the below said receptors using HEX; receptors and the energy values are as follows: 1AJO (-277.26), 3HS4 (-281.95), 3TYE (-237.58), 3TYZ (-274.99), 3TZF (-277.56), 3TZN (-276.10) and 3W6H (-305.29)against the title compound. Depending on the energy values we have chosen the best two drugs they are 3W6H and3HS4.
关键词：1;10-Phenantroline; Intermolecular interactions; Single crystals.
