Synthesis and molecular structure of polymeric bis(N-methylthiourea-κS)bis(thiocyanato-κN)nickel(II), [Ni(Metu)2(NCS)2] ; DFT analysis of [Ni(Metu)2(NCS)2] and [Ni(Thiourea)2(NCS)2]
| Autor: | Muhammad Nadeem Arshad, Anvarhusein A. Isab, Wiktor Zierkiewicz, Abdullah M. Asiri, Iram Asif, Magdalena Malik-Gajewska, Muhammad Mateen, Muhammad Imran Mukhtar, Saeed Ahmad |
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| Rok vydání: | 2019 |
| Předmět: |
Thiocyanate
010405 organic chemistry Hydrogen bond Organic Chemistry chemistry.chemical_element Infrared spectroscopy Crystal structure 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Crystallography Nickel chemistry Thiourea Molecule Spectroscopy Natural bond orbital |
| Zdroj: | Journal of Molecular Structure. 1189:66-72 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2019.04.012 |
| Popis: | A Nickel(II) complex, catena-poly[bis(N-methylthiourea)bis(thiocyanato-κN)nickel(II)], [Ni(Metu)2(NCS)2]n (1) was prepared and its structure was determined by single crystal X-ray analysis. In 1, the nickel(II) ion is bound to four sulfur atoms of bridging Metu ligands and two nitrogen atoms of thiocyanate adopting a distorted octahedral environment. The crystal structure is stabilized by both intra and intermolecular hydrogen bonding interactions. The complex was also characterized by IR spectroscopy and the spectroscopic data is discussed in terms of the nature of bonding. The structures of [Ni(Metu)2(NCS)2]n (1) and its analogous thiourea (Tu) complex, [Ni(Tu)2(NCS)2]n (2) were predicted by DFT calculations. The IR frequency calculations were performed using DFT/B3LYP-D3 methodology. The atomic charges and spin densities were calculated using natural bond orbital (NBO) analysis for complexes 1 and 2. |
| Databáze: | OpenAIRE |
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