Functionalized zinc(II) dithiocarbamate complexes: Synthesis, spectral and molecular structures of bis(N-cyclopropyl-N-4-methoxybenzyldithiocarbamato-S,S′)zinc(II) and (2,2′-bipyridine)bis(N-cyclopropyl-N-4-methoxybenzyldithiocarbamato-S,S′)zinc(II)
| Autor: | Marimuthu Venkatesh Perumal, Chennan Ramalingan, Erumaippatty Rajagounder Nagarajan, Ethiraj Sathiyaraj |
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| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Denticity 010405 organic chemistry Stereochemistry Supramolecular chemistry chemistry.chemical_element General Chemistry Zinc 010402 general chemistry 01 natural sciences 2 2'-Bipyridine 0104 chemical sciences lcsh:Chemistry Trigonal bipyramidal molecular geometry Crystallography chemistry.chemical_compound lcsh:QD1-999 chemistry Molecule Dithiocarbamate Coordination geometry |
| Zdroj: | Journal of Saudi Chemical Society, Vol 22, Iss 5, Pp 527-537 (2018) |
| ISSN: | 1319-6103 |
| DOI: | 10.1016/j.jscs.2017.09.002 |
| Popis: | Two new zinc and dithiocarbamate integrated metal complexes such as bis(N-cyclopropyl-N-4-methoxybenzyldithiocarbamato-S,S′)zinc(II) (1) and (2,2′-bipyridine)bis(N-cyclopropyl-N-4-methoxybenzyldithiocarbamato-S,S′)zinc(II) (2) have been synthesized and their spectral investigations viz., FT-IR, 1H and 13C NMR as well as single crystal X-ray diffraction studies have been accomplished. Single crystal X-ray analysis of the complex 1 reveals the presence of distorted trigonal bipyramidal and tetrahedral coordination geometry around the zinc. The dithiocarbamate motif acts as bidentate chelating and bidentate bridging ligands between the zinc ions furnishing centrosymmetric dimeric molecules. In the complex 2, the zinc is in a distorted octahedral environment with a ZnS4N2 chromophore. The supramolecular frameworks in the complexes 1 and 2 have been sustained by CH⋯S, CH⋯O and CH⋯π (ZnCS2, and chelate) interactions. Computational studies on complexes 1 and 2 have been executed utilizing DFT-B3LYP/ LANL2DZ method. In both the cases, the HOMO-LUMO calculations imply the occurrence of effective charge transfer within the molecule. Further, the MEP analysis of 1 and 2 implies the negative potential sites are sulfur of NCS2 and oxygen of OCH3 and the positive potential sites are nitrogen of NCS2 in both the complexes along with 2,2′-bipyridine for complex 2. The former sites are susceptible for electrophilic reactions while the latter for nucleophilic reactions. Keywords: Zinc complexes, Dithiocarbamate, X-ray diffraction, Computational study, HOMO-LUMO |
| Databáze: | OpenAIRE |
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