Abstract
To scrutinize the role of the weak interactions in structure-stability of zinc based metal-organic compounds a series of seventy derivatives were analyzed through single crystal X-ray crystallographic data obtained from IUCr. The structural parameters obtained from the cif file were simulated for molecular dynamics to calculate the weak interactions in series of zinc chloride, zinc bromide, zinc iodide and zinc fluoride based metal-organic composites. The structural frameworks depict that the metal halides are holding the organic moieties within the inorganic patterns through XH … A, CH … π, π … π, halogen-halogen and Metallophilic secondary interactions. The different structural motifs from 1D chain, 2D ribbons and 3D dimmer patterns were observed in the selected series. The comprehensive structural statistics results that the average Zn-X bond distance = 2.375 (4)Å [ZnCl2 = 2.465 (4)Å, ZnBr2 = 2.396 (4)Å, ZnI2 = 2.557 (6)Å, ZnF2 = 2.019 (5)Å] and X-Zn-X bond angles lie in the range of 64.77–126.45° in these compounds. The XH … A hydrogen bond calculations result the average H … A bond length = 2.38 Å [ZnCl2 = 2.37 Å, ZnBr2 = 2.44 Å, ZnI2 = 2.65 Å, ZnF2 = 2.28 Å] and the average XH … A bond angle = 125.5° [ZnCl2 = 139°, ZnBr2 = 130.5°, ZnI2 = 119.5°, ZnF2 = 133.5°]. This indicates that these hydrogen interactions are in the category of strong to moderate type of hydrogen bonds. The minimum value of H … π = 2.800 (4) Å is observed in ZnBr17 at symmetry position -x, 1-y, 1-z shows that such interactions are stabilizing the organic moieties within the metal-organic derivatives. It is observed that the minimum value of halogen … halogen weak interaction is 2.382 (2)Å for ZnF1 at symmetry position -x, 0.5-y, 0.5-z and the minimum value of metallophilic interaction distance is observed as 2.508 (6)Å in ZnBr32 at symmetry position,1 + x, y, z, which are linking the inorganic components of metal-organic derivatives. The IR and Raman spectra tensors were calculated for the selected series of derivatives which indicates that IR, Raman and Hyper-Raman modes are dominant in ZnCl2 based derivatives as compared to ZnBr2, ZnI2 and ZnF2 based metal-organic compounds. The structural and spectroscopic parameters reveal that such weak interactions can be used to design the materials with spectroscopic applications.
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