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Article
A copper(II) chloride coordination compound with 2-phenyl-4,5-dihydro-1H-imidazole ligand: synthesis, characterization, crystal structure, HSA, and DFT studies
Under ultrasound irradiation in an ethanol solvent, a new coordination complex of Cu(II) was successfully synthesized within a 10-min timeframe through the treatment of an imidazole-based ligand (PDI) with a c...
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Article
Ultrasound irradiation synthesis of novel copper(II) complex with the 2-thiophenimidazoline ligand: SC-XRD, HSA, and DFT study
A novel coordination CuCl2(L)2 complex was synthesized by complexation of the 2-thiophenimidazoline ligand with CuCl2.2H2O in less than 10 min. The synthesis was done using ultrasound irradiation in an ethanol so...
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Article
Docking, DFT, and structural study of N-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl)benzamide
In the current work, we report the synthesis and characterization of N-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl)benzamide by reacting 4-aminoantipyrine and benzoylisothiocynate i...
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Article
Growth, theory and practice-based studies of 2,2′,2″-nitrilotris((E)-1-(2-hydroxyphenyl)-N-ethylmethanimine) manganese (III) crystals for electronic filters, opto-electronic functionalities
The 2,2′,2″-nitrilotris((E)-1-(2-hydroxyphenyl)-N-ethylmethanimine)manganese(III) - NNE12HPNEMIM crystal is successfully grown in a period of nearly 7–8 days at room temperature. The cell parameters of NNE12HP...
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Article
Theoretical study of the stability and reactivity of nitro-coumarins and amino-coumarins by DFT method
The nitration reaction was applied to synthesize new substituted coumarin derivatives which undergo a reduction reaction to give the corresponding amino-coumarins. The structures of the nitro-coumarins and ami...
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Article
Exploring crystal structure, Hirshfeld surface and quantum mechanical attributes of symmetric thiophene Schiff base
A novel compound (1E,1′E)-N,N′-(ethane-1,2-diyl)bis(1-(5-nitrothiophen-2-yl)methanimine) [EDNM] was synthesized from thiophene derivative in view to get multidentate ligand with potential biological activity. ...
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Article
Structural, physico-chemical properties of a hybrid material based on Anderson-type polyoxomolybdates
A new organic–inorganic hybrid compound based on a rare β-isomer of Anderson polyoxomolybdates cluster with mixed cations, ammonium and hexamethylenetetramine has been synthesized by the slow-evaporation metho...
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Article
Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Molecular Docking, IR Spectroscopy and DFT Calculations of a Novel 2D Layered Hybrid Compound (C6H10N3O)2Cu2Cl6
The 2D hybrid compound bis(2-amino-4-methoxy-6-methylpyrimidinium) bis(μ2-chloro)-tetrachloro-di-copper(II), (C6H10N3O)2Cu2Cl6, is successfully synthesized by slow solvent evaporation at room temperature. Structu...
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Article
Synthesis, crystal structures, and DFT calculations: novel Mn(II), Co(II) and Ni(II) complexes of N-(pyridin-2-ylmethylene)methanamine with isothiocyanate as promising optical materials
To investigate the optical parameters, novel metal complexes of N-(pyridin-2-ylmethylene)methanamine (L1), obtained as Schiff base by the condensation reaction of 2-pyridinecarboxaldehyde with methylamine, and is...
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Article
Correction to: Novel metal complexes containing 6‑methylpyridine‑2‑carboxylic acid as potent α‑glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking
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Article
Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate
A novel organic–inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (C10H15N2)2H3P3O10 has been obtained by low speed of evaporation of a mixture of an alcoholic sol...
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Article
Correction to: Two New Co(II) Complexes of Picolinate: Synthesis, Crystal Structure, Spectral Characterization, α-Glucosidase İnhibition and TD/DFT Study
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Article
Chemical Synthesis, X-ray Crystallography, Hirshfeld Surface Analysis, and Molecular Docking Studies of (E)-2-(((3-Bromophenyl)imino)methyl)-5-(diethylamino)phenol Schiff Base
The title Schiff base compound (I), C17H19BrN2O, has been synthesized by the reaction of 4-(diethylamino)-2-hydroxybenzaldehyde and 3-bromoaniline. The dihedral angle between the two-phenyl ring system is 35.8(3)...
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Article
Fabrication and Antimicrobial Activity of Poly(lactic acid) Nanofibers Containing Firstly Synthesized Silver Diclofenac Complex with (2-methylimidazole) for Wound Dressing Applications
Poly(lactic acid) (PLA) has been widely used in the food industry and medical applications due to its excellent biocompatibility and biodegradability. It is very important that the materials used in both secto...
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Article
Theoretical and experimental approaches of new Schiff bases: efficient synthesis, X-ray structures, DFT, molecular modeling and ADMET studies
Two new Schiff bases (E)-1-(3-((2-hydroxy-3-methylbenzylidene)amino)phenyl)ethan-1-one (1) and (E)-2-(((3-chloro-4-(4-chlorophenoxy)phenyl)imino)methyl)-6-methylphenol (2) were synthesized by already reported met...
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Article
Correction to: A novel series of mixed-ligand M(II) complexes containing 2,2′-bipyridyl as potent α-glucosidase inhibitor: synthesis, crystal structure, DFT calculations, and molecular docking
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Article
Formation of a new CuII–triazole ester complex from 1,2-cyclohexanedione-bis(p-bromobenzohydrazone) compound as a consequence of copper(II)-catalyzed click reaction
Reaction of 1,2-cyclohexanedione-bis(p-bromobenzohydrazone) (CBB) as a bis-aroyl-hydrazone derivative with copper(II) nitrate trihydrate in acetonitrile under ambient conditions produced a mononuclear Cu(II) comp...
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Article
Synthesis, Structure and Hirshfeld Surface Analysis of a New Iron Complex [Fe(N4Py)(tcnspr)] (tcnspr)
We report the synthesis, crystal structure and Hirshfeld surface analysis of Fe(II) complex based on a pentadentate N4Py (N4Py = N,N-bis(2-pyridylmethyl)-N-(bis-2-pyridylmethyl)amine) and polynitrile tcnspr (1,1,...
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Article
Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-Chloro-2,6-Bis(4-Chlorophenyl)-3-Methylpiperidin-4-One
The 3-chloro-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-one (CCMP) compound have been characterized by FT-IR, 1H-NMR, 13C-NMR, 1H-1H NOESY spectroscopy and single-crystal X-ray diffraction. The title compound cr...
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Article
Open AccessSynthesis, crystal structures, Hirshfeld surface analysis and physico-chemical characterization of two new ZnII and CdII halidometallates
Two new organic–inorganic hybrid materials, based on 1,3-CycloHexaneBis-(Methyl Amine), abbreviated CHBMA, namely (H2CHBMA)ZnCl4·2H2O (CP1) and (H2CHBMA)CdI4·2H2O (CP2), have been synthesized under mild conditio...
