Analysis of Secondary Interaction in Zn Cd and Hg Based Inorganic Organic Hybrid Materials

Abstract

newline ABSTRACT newlineTo scrutinize the role of the weak interactions in structure-stability of newlinecadmium based metal-organic compounds a series of ninety five derivatives were newlineanalyzed through single crystal X-ray crystallographic data obtained from IUCr. The newlinestructural parameters obtained from the cif file were simulated for molecular newlinedynamics to calculate the weak interactions in series of cadmium chloride, cadmium newlinebromide and cadmium iodide based metal-organic composites. The structural newlineframeworks depict that the metal halides are holding the organic moieties within the newlineinorganic patterns through X-H A, C-H and#960;, and#960; and#960;, halogen-halogen and newlineMetallophilic secondary interactions. The different structural motifs from 1D chain, newline2D ribbons and 3D dimmer patterns were observed in the selected series. The newlinecomprehensive structural statistics results that the average Cd-X bond distance = newline2.931(1)Å [CdCl2 = 2.921(1)Å, CdBr2 = 2.762(1)Å, CdI2 = 2.926(1)Å] and X-Cd-X newlinebond angles lie in the range of 24.45 to 180o in these compounds. The X-H A newlinehydrogen bond calculations result the average H A bond length = 2.48Å [CdCl2 = newline2.41Å, CdBr2 = 2.50Å, CdI2 = 2.65Å] and the average X-H A bond angle = 127.5o newline[CdCl2 = 142o, CdBr2 = 137.5o, ZnI2 = 125o]. This indicates that these hydrogen newlineinteractions are in the category of strong to moderate type of hydrogen bonds. The newlineminimum value of H and#960; = 2.816(1)Å is observed in CdCl43 at symmetry position 1- newlinex, 1-y, 2-z shows that such interactions are stabilizing the organic moieties within the newlinemetal-organic derivatives. It is observed that the minimum value of halogen halogen newlineweak interaction is 3.440(1)Å for CdCl15 at symmetry position 1-x, 1-y, 1-z and the newlineminimum value of metallophilic interaction distance is observed as 3.322(1)Å in newlineCdCl38 at symmetry position, -x, 2-y, 1-z, which are linking the inorganic newlinecomponents of metal-organic derivatives. The IR and Raman spectra tensors were newlinecalculated for the selected series of derivatives which indicates that IR, Raman and newlineHyper-Raman modes are dominan