Crystal structure, spectral property, antimicrobial activity and DFT calculation of N-(coumarin-3-yl)-N′-(2-amino-5-phenyl-1,3,4-thiadiazol-2-yl) urea

Zhang, Hongsong; Zhang, Kong‐Yan; Chen, Li-Chuan; Li, Yao‐Xin; Chai, Lan‐Qin

doi:10.1016/j.molstruc.2017.05.078

Cited by 30 publications

(4 citation statements)

References 69 publications

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“…The antimicrobial activities of L and two complexes were tested against Escherichia coli as Gram‐negative bacteria and Staphylococcus aureus as Gram‐positive bacteria using the punch method . A small amount (0.1 ml) of a fresh overnight bacterial suspension was added into autoclaved lysogeny broth (LB) agar, then the agar was poured intosterile dishes.…”

Section: Resultsmentioning

confidence: 99%

Structural characterizations, spectroscopic, electrochemical properties, and antibacterial activities of copper (II) and cobalt (II) complexes containing imidazole ring

Chai

Zhou

Zhang

et al. 2018

Applied Organom Chemis

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Two two-dimensional and three-dimensional supramolecular complexes [M (L) 2 ] (NO 3 ) 2 ·2CH 3 OH (M = Cu(1) and Co(2), L = 2-(4-imidazolyl)-4-methyl-1,2-quinazoline-N 3 -oxide), were synthesized and characterized by FT-IR and UV-Vis spectroscopy, as well as elemental analysis. The spectroscopic data of both complexes were compared with the ligand L. Both complexes were determined by X-ray single-crystal diffraction and display similar coordination geometry and have a 2:1 ligand-to-metal ratio. All the central M (II) atoms are hexa-coordinated with perfect octahedral geometries. In the crystal structures, complexes 1 and 2 form an infinite 1-D chain-like and 2-D, 3-D supramolecular frameworks. X-ray photoelectron spectrum (XPS) and thermal stability of 2 was investigated. Moreover, electrochemical properties and antimicrobial activities of both complexes were also studied.

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Section: Resultsmentioning

confidence: 99%

Structural characterizations, spectroscopic, electrochemical properties, and antibacterial activities of copper (II) and cobalt (II) complexes containing imidazole ring

Chai

Zhou

Zhang

et al. 2018

Applied Organom Chemis

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“…For complex 1 , the emission maxima appear at 383 and 401 nm ( λ ex = 345 nm). Compared with the free bbe ligand, only 1‐nm red shift was observed for complex 1 (for a π*–π transition) . The fluorescence intensity of complex 1 is significantly weaker than that of the ligand.…”

Section: Resultsmentioning

confidence: 91%

Synthesis, structure, and antioxidative properties of a copper(II) complex with 1,2‐bis(benzimidazol‐2‐yl)ethane ligand

Tang

et al. 2019

J Chinese Chemical Soc

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1,2-Bis(benzimidazol-2-yl)ethane (bbe) and its copper(II) complex, {[Cu(bbe) Br 2 ] 2 }Á2DMF (1), have been synthesized and characterized by elemental analysis, ultraviolet-visible, and infrared spectra. The single crystal structure analysis of 1 shows two crystallographically independent but chemically identical [Cu(bbe)Br 2 ] molecules. The coordination geometry of the copper atoms may best be described as a distorted tetrahedron (τ 4 = 0.740 for Cu1 and 0.696 for Cu2). The cyclic voltammogram of complex 1 represents quasi-reversible Cu 2+ /Cu + pairs. in vitro antioxidant tests showed that complex 1 has significant antioxidant activity against superoxide and hydroxy radicals. Photoluminescence investigations showed that the fluorescence intensity of complex 1 is significantly weaker than that of the ligand. This may be due to the paramagnetic effect of divalent copper to cause quenching of fluorescence. K E Y W O R D S 1,2-bis(benzimidazol-2-yl)ethane, antioxidant activity, copper(II) complex, crystal structure, electrochemistry, photophysical property

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“…The small distinctions caused by disparate experimental conditions could be accepted, owing to theoretical calculation was for the isolated molecules in gaseousness, whereas the experiment was for the solid state. [ 56 ]…”

Section: Resultsmentioning

confidence: 99%

Antimicrobial activities of two 1‐D, 2‐D, and 3‐D mononuclear Mn (II) and dinuclear Bi (III) complexes: X‐ray structures, spectroscopic, electrostatic potential, Hirshfeld surface analysis, and time‐dependent/density functional theory studies

Chai

Zhang

et al. 2022

Applied Organom Chemis

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Two mononuclear and dinuclear octahedral complexes, [Mn(L1)2Cl2] (1) and [Bi2(L2)2Cl8] (2) (L1 = 2‐(2‐pyridyl)‐4‐methyl‐1,2‐dihydroquinazoline‐N3‐oxide, L2 = 2‐(3‐pyridyl)‐4‐methyl‐1,2‐dihydroquinazoline‐N3‐oxide) were prepared by natural volatilization method. The ligands and both complexes were compared with spectroscopic methods, as well as characterized by elemental analysis. The photoluminescence behaviors of both complexes in different solvents were also investigated. The coordination possibility of ligands toward Mn (II)/Bi (III) was verified using X‐ray crystallography, and it revealed that the ratio of ligand to metal was 2:1 in 1, whereas 1:1 in 2. The adjacent molecules of six‐coordinated complex 1 constituted an infinite 1‐D chain, 2‐D network, and ladder‐like 3‐D supramolecular frameworks. Most strikingly, hexa‐coordinated complex 2 with dinuclear structure formed an infinite 1‐D chain, 2‐D layered and meter‐shaped 3‐D supramolecular skeleton. Density functional theory (DFT) calculation was used to optimize the geometry of complexes, compute the electrostatic potential diagrams, and evaluate the HOMO‐LUMO energy gap. The electronic transition simulated through time‐dependent (TD)‐DFT level of calculation rationalized the experimental data. The antibacterial properties of all compounds were evaluated against Gram‐positive and Gram‐negative bacterial strains. In addition, the Hirshfeld surface was utilized to quantify some hydrogen bonding interactions and their contributions.

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Crystal structure, spectral property, antimicrobial activity and DFT calculation of N-(coumarin-3-yl)-N′-(2-amino-5-phenyl-1,3,4-thiadiazol-2-yl) urea

Cited by 30 publications

References 69 publications

Structural characterizations, spectroscopic, electrochemical properties, and antibacterial activities of copper (II) and cobalt (II) complexes containing imidazole ring

Structural characterizations, spectroscopic, electrochemical properties, and antibacterial activities of copper (II) and cobalt (II) complexes containing imidazole ring

Synthesis, structure, and antioxidative properties of a copper(II) complex with 1,2‐bis(benzimidazol‐2‐yl)ethane ligand

Antimicrobial activities of two 1‐D, 2‐D, and 3‐D mononuclear Mn (II) and dinuclear Bi (III) complexes: X‐ray structures, spectroscopic, electrostatic potential, Hirshfeld surface analysis, and time‐dependent/density functional theory studies

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