Synthesis, X‐ray, Hirshfeld Surface Analysis, Antibacterial Activity, and Computational Investigations of New Benzimidazo[1,2‐c]quinazolines and Indolo[2,3‐b]quinoxalines
Sign Up to like & getrecommendations! Published in 2025 at "Asian Journal of Organic Chemistry"
DOI: 10.1002/ajoc.70222
Abstract: Novel benzimidazo[1,2‐c]quinazoline and indolo[2,3‐b]quinoxaline derivatives were synthesized and characterized using 1H and 13C NMR, LC‐MS, and single‐crystal X‐ray diffraction techniques. A detailed analysis of the surface properties, intermolecular interactions, crystal packing characteristics, and antibacterial activity… read more here.
Keywords: antibacterial activity; analysis; ray; hirshfeld surface ... See more keywords
Crystal structure, Hirshfeld surface analysis, molecular modeling, electrochemical properties, and potential medicinal activity of a novel binuclear Co(II) complex
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DOI: 10.1002/aoc.7641
Abstract: A quinoxaline‐based ligand, 6,7‐dimethyl‐2,3‐di(2‐pyridyl)quinoxaline (Me2dpq), and its unique binuclear Co(II)‐Me2dpq complex were prepared and analyzed using single crystal X‐ray diffraction and several spectroscopy techniques. Hirshfeld surface analyses were also used to clarify the Me2dpq ligand… read more here.
Keywords: me2dpq complex; spectroscopy; ligand; hirshfeld surface ... See more keywords
Synthesis, Characterisation, Hirshfeld surface analysis, Magnetic susceptibility, DFT calculations, pkCSM profile, and Biological activities of Novel mono‐, di‐, and multinuclear Cobalt (II) complexes
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DOI: 10.1002/ejic.202400033
Abstract: This study explores the synthesis and diverse properties of newly synthesised water‐soluble cobalt (II) complexes (1‐3). Analysis of the complexes through various methods, including Hirshfeld surface analysis, reveals distinctive intermolecular interactions, particularly robust H‐bonding contributions… read more here.
Keywords: surface analysis; pkcsm profile; analysis; cobalt complexes ... See more keywords
Synthesis of Some Acyclonucleosides Analogs of 1,4‐Benzothiazine and Their Sulfonates Derivatives: Crystal Structure, Spectroscopic Characterization, DFT Calculations, Hirshfeld Surface Analysis, and Molecular Docking With Mycobacterium tuberculosis
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Heterocyclic Chemistry"
DOI: 10.1002/jhet.4951
Abstract: Ten acyclonucleoside analogs of 1,4‐benzothiazine and their sulfone derivatives (3a,b–8a,b) were synthesized using alkylation reactions under phase‐transfer catalysis (PTC) conditions. The reactions were conducted under optimized conditions, with reaction times ranging from 1.5 to 2 h… read more here.
Keywords: molecular docking; analogs benzothiazine; analysis; dft ... See more keywords
Spectroscopic, X‐Ray Crystallographic, and Hirshfeld Surface Analyses for the Investigation of Intermolecular Interactions in Carboxamide Hydrazone Hybrids
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DOI: 10.1002/open.202500276
Abstract: The current study reports a convenient synthetic approach to carboxamide hydrazone hybrids 2a, b. Their chemical structures are investigated using infrared, nuclear magnetic resonance, and mass spectroscopies. In addition, the 3D structure of 2a is… read more here.
Keywords: crystallographic hirshfeld; carboxamide hydrazone; ray crystallographic; hydrazone hybrids ... See more keywords
Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-Chloro-3-methyl-r(2),c(6)-bis(p-methoxyphenyl)piperidin-4-one
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Chemical Crystallography"
DOI: 10.1007/s10870-018-0759-6
Abstract: The title compound, C20H22ClNO3, [common name: 3-chloro-3-methyl-r(2),c(6)-bis(p-methoxyphenyl)piperidin-4-one] crystallizes in the P21/c space group with unit cell parameters a = 13.4020(11) Å, b = 7.7888(5) Å and c = 18.1721(14) Å, β = 108.250(9)°, Z = 4. The central piperidin-4-one ring (N1/C1–C5), adopts a slightly distorted… read more here.
Keywords: crystal structure; hirshfeld surface; surface; geometry ... See more keywords
A Dual Approach on Experimental, Theoretical Insight of Structural Elucidation, Hirshfeld Surface Analysis, Optical and Electrochemical Properties of Acyl Thiourea-Ethynyl Hybrid Derivatives
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DOI: 10.1007/s10870-022-00935-3
Abstract: Hybrid moieties of ethynylated-thiourea, Th1 and Th2 have been synthesised via the addition reaction between ethynyl derivatives and 4-tert-butylbenzoyl isothiocyanate in acetone, and were characterised by selected spectroscopic methods (i.e., 1H and 13C NMR, UV–visible,… read more here.
Keywords: analysis; surface analysis; thiourea ethynyl; hirshfeld surface ... See more keywords
Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Physicochemical Study of an Anhydrous Organic Acidic Cyclohexaphosphate
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DOI: 10.1007/s10895-017-2181-4
Abstract: The new organic–inorganic hybrid [5-Cl-2-(CH3)C6H3NH3]4H2P6O18 has been synthesized by the slow evaporation method. X-ray diffraction on a single crystal shows that this acidic cyclohexaphosphate crystallized in the monoclinic space group C2/c with a = 33.89(11) Å, b = 9.16(16)… read more here.
Keywords: hirshfeld surface; acidic cyclohexaphosphate; analysis; study ... See more keywords
A new high-spin iron(III) bis(aqua) complex with the meso-tetra(para-chlorophenyl)porphyrin: X-ray crystallography, Hirshfeld surface analysis, magnetic, EPR and electrochemical properties
Sign Up to like & getrecommendations! Published in 2018 at "Research on Chemical Intermediates"
DOI: 10.1007/s11164-018-3555-1
Abstract: Chemical preparation of the bis(aqua) iron(III) metalloporphyrin [FeIII(TClPP)(H2O)2](SO3CF3)·2(Pnz)·3/4(C6H12)·2H2O (TClPP = TClPP = 5,10,15,20-tetra(para-chlorophenyl)porphyrinato and Pnz = phenazine) coordination complex (I) was made. The crystal structure of (I) was determined by X-ray single-crystal diffraction and elucidated by Hirshfeld surface approach. Magnetic, spectroscopic… read more here.
Keywords: high spin; iron iii; hirshfeld surface;
Hirshfeld surface, RMN study, optical properties and dielectric behavior of tetrabutylphosphonium tetrachloroantimonate(III) hybrid
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the Iranian Chemical Society"
DOI: 10.1007/s13738-021-02203-1
Abstract: In this work, we are interested to study the Hirshfeld surface analysis and fingerprint plots to identify the significant intermolecular interactions in the lattice. The NMR spectroscopy of 13C and 31P is in agreement with… read more here.
Keywords: hirshfeld surface; rmn study; study optical; study ... See more keywords
A DFT approach for theoretical and experimental study of structure, electronic, Hirshfeld surface and spectroscopic properties of 12-(4-bromophenyl)-2-(prop-2-ynyloxy)-9,10-dihydro-8H-benzo[a]xanthen-11(12H)-on single crystal
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2019.05.003
Abstract: Abstract Xanthene-propargyl derivative was synthesized by multicomponent reaction and was characterized by SCXRD analysis. Structure was optimized to ground state using DFT calculations at the B3LYP/6-311++G(d, p) level of theory in gas phase and in… read more here.
Keywords: analysis performed; surface; hirshfeld surface; study ... See more keywords