Synthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives

2018 ◽  
Vol 1161 ◽  
pp. 122-137 ◽  
Author(s):  
Zeynep Demircioğlu ◽  
Fethi Ahmet Özdemir ◽  
Osman Dayan ◽  
Zafer Şerbetçi ◽  
Namık Özdemir
Keyword(s):  
Antimicrobial Activity ◽  
Surface Analysis ◽  
13C Nmr ◽  
Diffraction Method ◽  
Spectroscopic Characterization ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Ft Ir

scholarly journals (E,E)-3-Methyl-2,5-bis(4-methylbenzylidene)cyclopentanone: synthesis, characterization, Hirshfeld surface analysis and antibacterial activity

2019 ◽  
Vol 75 (4) ◽  
pp. 506-511
Author(s):  
Fatiha Mahdi ◽  
Assia Sid ◽  
Rafika Bouchene ◽  
Paul Mosset ◽  
Thierry Roisnel
Keyword(s):  
Surface Analysis ◽  
New Product ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ft Ir ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Ir And Raman

The title compound, (E,E)-3-methyl-2,5-bis(4-methylbenzylidene)cyclopentanone (MBMCP), C22H22O, was obtained by Claisen–Schmidt condensation of 4-methylbenzaldehyde with 3-methylcyclopentanone in good yield. The structure of MBMCP was studied using UV, FT–IR and Raman spectroscopy, single-crystal X-ray diffraction (XRD) measurements, and 1H and 13C nuclear magnetic resonance (NMR) spectroscopy. The molecular structure of MBMCP is fully extended in the E,E configuration. C—H...π stacking interactions play a significant role in the stabilization of the molecular packing. Hirshfeld surface analysis was used to quantify the non-covalent interactions in the crystal lattice. Microbiological studies were performed to investigate the antimicrobial activity of this new product.

Two hydrazones derived from 1-aryl-3-(p-substituted phenyl)prop-2-en-1-one: synthesis, crystal structure, Hirshfeld surface analysis andin vitrobiological properties

2018 ◽  
Vol 74 (6) ◽  
pp. 703-714 ◽  
Author(s):  
Ouafa Dammene Debbih ◽  
Assia Sid ◽  
Rafika Bouchene ◽  
Sofiane Bouacida ◽  
Wissam Mazouz ◽  
...  
Keyword(s):  
Single Crystal ◽  
Surface Analysis ◽  
Antioxidant Activities ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Significant Activity ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ft Ir ◽  
Scavenging Efficiency

Two chalcones were synthesized by the aldolic condensation of enolizable aromatic ketones with substituted benzaldehydes under Claisen–Schmidt reaction conditions and then treated with 2,4-dinitrophenylhydrazine to yield their corresponding hydrazones. The two (E,Z)-2,4-dinitrophenylhydrazone structures, namely (Z)-1-(2,4-dinitrophenyl)-2-[(E)-3-(4-methylphenyl)-1-phenylallylidene]hydrazine, C22H18N4O4, (H1), and (Z)-1-[(E)-3-(4-chlorophenyl)-1-(naphthalen-1-yl)allylidene]-2-(2,4-dinitrophenyl)hydrazine, C25H17ClN4O4, (H2), were isolated by recrystallization and characterized by FT–IR, UV–Vis, single-crystal and powder X-ray diffraction methods. The UV–Vis spectra of the hydrazones have been studied in two organic solvents of different polarity. It was found that (H2) has a molar extinction coefficient larger than 40000. Single-crystal X-ray diffraction analysis reveals that the molecular zigzag chains of (H1) and (H2) are interconnected through noncovalent contacts. A quantitative analysis of the intermolecular interactions in the crystal structures has been performed using Hirshfeld surface analysis. All the synthesized chalcones and hydrazones were evaluated for their antibacterial and antioxidant activities. Results indicate that the studied compounds show significant activity against Gram negativeEscherichia colistrain and the chalcone 3-(4-methylphenyl)-1-phenylprop-2-en-1-one, (C1), was the most effective. In addition, only hydrazone (H1) displayed a moderate DPPH (2,2-diphenyl-1-picryl hydrazyl) scavenging efficiency.

Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines

CrystEngComm ◽  
2021 ◽  
Author(s):  
Marissa K. Melvin ◽  
Brian W. Skelton ◽  
Paul K. Eggers ◽  
Colin L. Raston
Keyword(s):  
Transition Metal ◽  
Surface Analysis ◽  
Coordination Complexes ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Metal Coordination ◽  
Metal Carboxylate ◽  
X Ray Diffraction ◽  
X Ray ◽  
Directing Effect

Single X-ray diffraction studies and Hirshfeld surface analysis of three transition metal coordination complexes of Py5Me2COOH reveals the ligand's diverse coordination utility and the structure directing effect of the carboxylate moiety.

scholarly journals Synthesis, Crystal Structures, and Spectroscopic Characterization of Bis-aldehyde Monomers and Their Electrically Conductive Pristine Polyazomethines

Polymers ◽  
2019 ◽  
Vol 11 (9) ◽  
pp. 1498 ◽  
Author(s):  
Abdul Hafeez ◽  
Zareen Akhter ◽  
John F. Gallagher ◽  
Nawazish Ali Khan ◽  
Asghari Gul ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Spectroscopic Characterization ◽  
Spectroscopic Techniques ◽  
Conductivity Measurements ◽  
X Ray Diffraction ◽  
Electrically Conductive ◽  
X Ray ◽  
Vis Spectroscopy ◽  
Ft Ir

Bis-aldehyde monomers 4-(4′-formyl-phenoxy)benzaldehyde (3a), 3-methoxy-4-(4′-formyl-phenoxy)benzaldehyde (3b), and 3-ethoxy-4-(4′-formyl-phenoxy)benzaldehyde (3c) were synthesized by etherification of 4-fluorobenzaldehyde (1) with 4-hydroxybenzaldehyde (2a), 3-methoxy-4-hydroxybenzaldehyde (2b), and 3-ethoxy-4-hydroxybenzaldehyde (2c), respectively. Each monomer was polymerized with p-phenylenediamine and 4,4′-diaminodiphenyl ether to yield six poly(azomethine)s. Single crystal X-ray diffraction structures of 3b and 3c were determined. The structural characterization of the monomers and poly(azomethine)s was performed by FT-IR and NMR spectroscopic techniques and elemental analysis. Physicochemical properties of polymers were investigated by powder X-ray diffraction, thermogravimetric analysis (TGA), viscometry, UV–vis, spectroscopy and photoluminescence. These polymers were subjected to electrical conductivity measurements by the four-probe method, and their conductivities were found to be in the range 4.0 × 10−5 to 6.4 × 10−5 Scm−1, which was significantly higher than the values reported so far.

scholarly journals Interplay of weak noncovalent interactions in alkoxybenzylidene derivatives of benzohydrazide and acetohydrazide: a combined experimental and theoretical investigation and lipoxygenase inhibition (LOX) studies

CrystEngComm ◽  
2021 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Muneeba Arif ◽  
Hina Andleeb ◽  
Syed Wadood Ali Shah ◽  
Ifzan Arshad ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Schiff Bases ◽  
Theoretical Investigation ◽  
Noncovalent Interactions ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lipoxygenase Inhibition ◽  
Derivatives Of

Three hydrazide-based Schiff bases have been synthesized and characterized by IR, UV-vis and X-ray diffraction methods. A detail analysis of intermolecular interactions has been performed by Hirshfeld surface analysis and DFT calculations.

Synthesis, Characterization, and Catalytic Activity of a Series of Aluminium–Amidate Complexes

2015 ◽  
Vol 68 (3) ◽  
pp. 357 ◽  
Author(s):  
Kevin P. Yeagle ◽  
Darryl Hester ◽  
Nicholas A. Piro ◽  
William G. Dougherty ◽  
W. Scott Kassel ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Nmr Spectroscopy ◽  
Diffraction Analysis ◽  
13C Nmr ◽  
13C Nmr Spectroscopy ◽  
X Ray Diffraction ◽  
Metathesis Reaction ◽  
Chloride Complexes ◽  
1H And 13C Nmr ◽  
X Ray

The aluminium complexes {[κ2-N,O-(t-BuNCOPh)]AlMe2}2 (2), [κ2-N,O-(t-BuNCOPh)]2AlMe (3), and [κ2-N,O-(t-BuNCOPh)]3Al (4) were prepared through the protonolysis reaction between trimethylaluminium and one, two, or three equivalents, respectively, of N-tert-butylbenzamide. Complex 2 was also prepared via a salt metathesis reaction between K(t-BuNCOPh) and dimethylaluminium chloride. Complexes 2–4 were characterized using 1H and 13C NMR spectroscopy. Single-crystal X-ray diffraction analysis of the complexes corroborated ligand : metal stoichiometries and revealed that all the amidate ligands coordinate to the aluminium ion in a κ2 fashion. The Al–amidate complexes 2–4 were viable catalyst precursors for the Meerwein–Ponndorf–Verley–Oppenauer reduction–oxidation manifold, successfully interconverting several classes of carbonyl and alcohol substrates.

scholarly journals Growth and Characterization of Pure and Doped L-Alanine Tartrate Single Crystals

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
K. Rajesh ◽  
B. Milton Boaz ◽  
P. Praveen Kumar
Keyword(s):  
Single Crystals ◽  
Vickers Microhardness ◽  
Diffraction Method ◽  
Dielectric Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
Ft Ir ◽  
Ft Ir Spectroscopy

Single crystals of pure and Lanthanum doped L-Alanine Tartrate were grown by slow evaporation method. The cell parameters were determined using single crystal X-ray diffraction method. To improve the physical properties of the LAT crystal, Lanthanum dopant was added by 2 mol%. ICP studies confirm the presence of Lanthanum in the grown LAT crystal. Transparency range of the crystal was determined using UV-VIS-NIR spectrophotometer. The functional groups of pure and doped LAT crystals were analyzed by FT-IR spectroscopy. Using Vickers microhardness tester, mechanical strength of the material was found. Dielectric studies of pure and doped LAT single crystals were carried out. The doped LAT crystal is found to have efficiency higher than that of pure LAT crystal.

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