Synthesis and Crystal Structures of the Molybdenum(II) Complexes with the N,N‐dimethylthiocarbamoyl Containing Ligand: Crystal Structures of [Mo(CO)2(η2‐S2COEt)(η2‐SCNMe2)(PPh3)] and [Mo(CO)2(η2‐S2CNC4H8)(η2‐SCNMe2)(PPh3)]
Abstract:(PPh 3 )] 3. The geometry around the metal atom of compounds 2 and 3 are capped octahedrons as revealed by X-ray diffraction analyses. The thiocarbamoyl and ethyldithiocarbonate or pyrrolidinyldithiocarbamate ligands coordinate to the molybdenum metal center through the carbon and sulfur and two sulfur atoms, respectively. Structure parameters, NMR, IR and Mass spectra are in agreement with the crystal chemistry of the two compounds.
Reactions of the thiocarbamoyl-molybdenum complex [Mo(CO) 2 (h 2 -SCNMe 2 )(PPh 3 ) 2 Cl] 1, and ammonium diethyldithiophosphate, NH 4 S 2 P(OEt) 2 , and potassium tris(pyrazoyl-1-yl)borate, KTp, in dichloromethane at room temperature yielded the seven coordinated diethyldithiophosphate thiocarbamoyl-molybdenum complexe [Mo(CO) 2 {h 2 -S 2 P(OEt) 2 }(h 2 -SCNMe 2 )(PPh 3 )] b-3, and tris(pyrazoyl-1-yl)borate thiocabamoyl-molybdenum complex [Mo(CO) 2 (h 3 -Tp)(h 2 -SCNMe 2 )(PPh 3 )] 4, respectively. The geometry around the metal atom of compounds b-3 and 4 are capped octahedrons. The aand b-isomers are defined to the dithio-ligand and one of the carbonyl ligands in the trans position in former and two carbonyl ligands in the trans position in later. The thiocabamoyl and diethyldithiophosphate or tris(pyrazoyl-1yl)borate ligands coordinate to the molybdenum metal center through the carbon and sulfur and two sulfur atoms, or three nitrogen atoms, respectively. Complexes b-3 and 4 are characterized by X-ray diffraction analyses.
Reactions of the thiocarbamoyl-molybdenum complex [Mo(CO) 2 (h 2 -SCNMe 2 )(PPh 3 ) 2 Cl] 1, and ammonium diethyldithiophosphate, NH 4 S 2 P(OEt) 2 , and potassium tris(pyrazoyl-1-yl)borate, KTp, in dichloromethane at room temperature yielded the seven coordinated diethyldithiophosphate thiocarbamoyl-molybdenum complexe [Mo(CO) 2 {h 2 -S 2 P(OEt) 2 }(h 2 -SCNMe 2 )(PPh 3 )] b-3, and tris(pyrazoyl-1-yl)borate thiocabamoyl-molybdenum complex [Mo(CO) 2 (h 3 -Tp)(h 2 -SCNMe 2 )(PPh 3 )] 4, respectively. The geometry around the metal atom of compounds b-3 and 4 are capped octahedrons. The aand b-isomers are defined to the dithio-ligand and one of the carbonyl ligands in the trans position in former and two carbonyl ligands in the trans position in later. The thiocabamoyl and diethyldithiophosphate or tris(pyrazoyl-1yl)borate ligands coordinate to the molybdenum metal center through the carbon and sulfur and two sulfur atoms, or three nitrogen atoms, respectively. Complexes b-3 and 4 are characterized by X-ray diffraction analyses.
Pseudomonas and E. coli microorganisms are linked with hospital acquired urinary infections. Also, Streptococcus and Aspergillus are causative agents of infection generally found associated with cancer. The enduring curiosity to design antibiotic compounds against such bugs has driven our attention to synthesize nitric oxidebound molybdenum complexes of pyrone-thiourea derivative-based Schiff bases directly from molybdate(VI). Structural elucidation of the complexes was carried out based on physicochemical analysis and DFT calculations. Geometric description has shown a suitable cis-octahedral structure for the synthesized complexes. Molecular geometry optimization, theoretical spectroscopy, and electron density plots are the main theoretical insights presented herein. Antimicrobial studies of a representative Schiff base ligand, metal salt (ammonium heptamolybdate tetrahydrate), sodium nitrite (NO containing compound), and two of the synthesized complexes at various concentrations were carried out to find their broad spectrum antibiotic potential as nosocomial infection fighting agents. Also, the biological activity was explained in relation to molecular charge topological parameters obtained from computational investigation.
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