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Relevant p-hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxoacetate derivatives: Hirshfeld surface analysis and DFT calculations
(Royal Society of Chemistry, 2020-06)
This manuscript reports the synthesis, spectroscopic and X-ray characterization of four triazole derivatives that include an α-ketoester functionality and two phenyl substituents. In particular ethyl 2-(4-(4-chlorophenyl ...
Recurrent π-π stacking motifs in three new 4,5-dihydropyrazolyl-thiazole-coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations
(Royal Society of Chemistry, 2020-09)
The synthesis and X-ray characterization of three new 4,5-dihydropyrazolylthiazole-coumarin hybrids (1-3) are reported herein, namely 3-(2-(3,5-bis(4-chlorophenyl)-4,5-dihydropyrazol-1-yl)thiazol-4-yl)-2H-chromen-2-one ...
Intermolecular interactions in antipyrine-like derivatives 2-halo-: N -(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1 H -pyrazol-4-yl)benzamides: X-ray structure, Hirshfeld surface analysis and DFT calculations
(Royal Society of Chemistry, 2020-12)
The synthesis, X-ray structure characterization, Hirshfeld surface analysis and DFT calculations of two new antipyrine derivatives are reported herein. Particularly, 2-bromo-N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H- ...
Exploring weak intermolecular interactions in two bis-1,3,4-oxadiazoles derivatives: A combined X-ray diffraction, Hirshfeld surface analysis and theoretical studies
(Elsevier Science, 2021-05)
Two new bis-1,3,4-oxadiazole derivatives have been synthesized and characterized. The crystal structure of both compounds were solved by single crystal X-ray diffraction analysis and a detailed quantitative analysis of the ...
Intramolecular sp2-sp3 disequalization of chemically identical sulfonamide nitrogen atoms: single crystal X-Ray diffraction characterization, hirshfeld surface analysis and DFT calculations of N-substituted hexahydro-1,3,5-triazines
(MDPI, 2020-05)
In this manuscript, the synthesis and single crystal X-ray diffraction characterization of four N-substituted 1,3,5-triazinanes are reported along with a detailed analysis of the noncovalent interactions observed in the ...
Synthesis, characterization and crystal structure of bis-(methylsulfonylmethyl) sulfone, a symmetric acyclic trisulfone
(Elsevier, 2021-04-15)
Bis - (methylsulfonylmethyl) sulfone, BMSMS, was synthesized and characterized through vibrational (IR, Raman) spectroscopy. The crystal structure of BMSMS, determined by X-ray diffraction methods, together with Hirshfeld ...
Synthesis, crystal structure and study of the crystal packing in the complex bis(4-aminopyridine-κN1)dichloridocobalt(II)
(International Union of Crystallography, 2017-05)
Despite the large number of reported crystalline structures of coordination complexes bearing pyridines as ligands, the relevance of π-π interactions among these hereroaromatic systems in the stabilization of their ...
Synthesis and characterization of novel copper(II)-sunitinib complex: Molecular docking, DFT studies, Hirshfeld analysis and cytotoxicity studies
(MDPI, 2021-12)
The main goal of this work was to report the synthesis, characterization, and cytotoxicity study of a novel copper(II)-sunitinib complex, CuSun. It has been synthesized and characterized in solid state and in solution by ...
Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: Crystal structures, Hirshfeld surface analysis and luminescence properties
(Royal Society of Chemistry, 2018-06)
Four new thiocyanate-Zn(ii) and -Cd(ii) complexes with 1-methylimidazole (1-MeIm) and 2-methylimidazole (2-MeIm), namely, Zn(1-MeIm)2(SCN)2 (1), Zn(2-MeIm)2(SCN)2 (2), Cd(1-MeIm)4(SCN)2 (3) and polymeric [Cd(2-MeIm)2(SCN)2]n ...
Synthesis, structural and spectroscopic studies of 1-(2-FUROYL)-3- phenylthiourea: a theoretical and experimental approach
(Taylor & Francis Ltd, 2016-09-03)
The thiourea derivative 1-(2-Furoyl)-3-phenylthiourea (FPT) was synthesized and characterized by using spectroscopic (IR, Raman, UV–VIS, 1H and 13C NMR) and structural methods (powder X-ray diffraction data). The experimental ...