Synthesis, crystal structure and DFT studies of a novel dinuclear copper(I) complex with triphenylphosphine and 2-mercaptonicotinic acid
| Autor: | Saeed Ahmad, Mazhar Amjad Gilani, Muhammad Ashraf Shaheen, Tsvetan Zahariev, Rashid Mahmood, Tayyaba Ahmad, Muhammad Tahir, Ivelina Georgieva |
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| Rok vydání: | 2018 |
| Předmět: |
Chemistry
Ligand Organic Chemistry Inorganic chemistry chemistry.chemical_element Tetrahedral molecular geometry Infrared spectroscopy Crystal structure 010402 general chemistry 010403 inorganic & nuclear chemistry 01 natural sciences Copper 0104 chemical sciences Analytical Chemistry Ion Inorganic Chemistry Crystallography chemistry.chemical_compound Molecule Triphenylphosphine Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1153:179-186 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2017.10.005 |
| Popis: | A novel dinuclear copper(I) complex, {[Cu2(Mnt)2(PPh3)2Cl2].2H2O.CH3CN}2 (1) (Mnt = Mercaptonicotinic acid, PPh3 = triphenylphosphine) was prepared and its structure was determined by X-ray crystallography. The complex 1 consists of two dinuclear molecules and in each molecule, the two copper atoms are bridged by S atoms of N-protonated mercaptonicotinic acid forming a four-membered ring. The planar Cu2S2 core is characterized by significant cuprophilic interactions (Cu Cu distance = 2.7671(8), 2.8471(8) A). Each copper atom in 1 is coordinated by two sulfur atoms of Mnt, one phosphorus atom of PPh3 and a chloride ion adopting a tetrahedral geometry. The calculated Gibbs energies for reaction in CH3CN supported the experimental structure and predicted more favorable formation of dinuclear Cu(I) complex as compared to the mononuclear Cu(I) complex. The dinuclear complex is stabilized by 65.98 kJ mol−1 by coupling of two mononuclear Cu(I) complexes. The IR spectra of 1 and Mnt ligand were reliably interpreted and the Mnt vibrations, which are sensitive to the ligand coordination to Cu(I) ion in 1 were selected with the help of DFT/ωB97XD calculations. |
| Databáze: | OpenAIRE |
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