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A comparative study of X-ray structural analysis, DFT computations, and Hirshfeld surface analysis for decahydroacridine-1,8-diones
Crystal structure analysis and DFT computational calculation of two symmetrical and unsymmetrical decahydroacridine-1,8-diones (DHACs) were carried...
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Synthesis, crystal structure, Hirshfeld surface analysis, energy framework, NBO-NLO analysis of new ethyl 2-benzoyl-3,3-bis(methylthio)acrylate
The current study focuses on the synthesis of a new organic compound namely, ethyl 2-benzoyl-3,3-bis(methylthio)acrylate, whose structural...
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Synthesis, Single Crystal X-Ray, Hirshfeld Surface Analysis and DFT Calculation Based NBO, HOMO–LUMO, MEP, ECT and Molecular Docking Analysis of
N ′-[(2,6-Dichlorophenyl)Methylidene]-2-{[3-(Trifluoromethyl)Phenyl]Amino}BenzohydrazideAbstractA new Schiff base compound of N′-[(2,6-dichlorophenyl)methylidene]-2-{[3-(trifluoro-methyl)phenyl] amino}benzohydrazide was synthesized and...
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Synthesis, crystal structure, thermal analysis, Hirshfeld surface analysis and density functional theory study of Ru3(CO)9(µ-Ph2AsCH2AsPh2)(AsPh3)
The reaction of Ru 3 (CO) 10 (µ-Ph 2 AsCH 2 AsPh 2 ) and arsine ligand (AsPh 3 ) afforded a new triruthenium cluster derivative, Ru 3 (CO) 9 (µ-Ph 2 AsCH 2 AsPh 2 )(AsPh 3 )...
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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...
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Synthesis, molecular geometry, Hirshfeld surface analysis, spectroscopic (NMR, UV–visible), DFT and TD-DFT calculations of an azoimidazole-based Schiff base
The molecular structure of Schiff base ZIm was investigated using spectroscopic (NMR, UV–vis) techniques. Theoretical calculations of the mentioned...
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Synthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1,2,4-triazol-5-one (NTO):acridine
To modify the physical features and extend applications of the 3-nitro-1,2,4-triazol-5-one (NTO), we synthesized NTO with acridine (ACR) at a molar...
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A Dual Approach on Experimental, Theoretical Insight of Structural Elucidation, Hirshfeld Surface Analysis, Optical and Electrochemical Properties of Acyl Thiourea-Ethynyl Hybrid Derivatives
Hybrid moieties of ethynylated-thiourea, Th1 and Th2 have been synthesised via the addition reaction between ethynyl derivatives and 4- tert -butylbenzo...
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Crystal Structure and Hirshfeld Surface Analysis of Bis(3-thienoyl) Disulfide
The spectroscopic characterization ( 1 H, 13 C{ 1 H} NMR, UV–Vis) and single-crystal X-ray diffraction (scXRD) analysis accomplished by inspection of the...
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Synthesis, structure, Hirshfeld surface analysis, and computational studies of 2-amino-5-nitropyridine-2,4-dinitrophenol cocrystal
A supramolecular cocrystal of 2-ammino-5-nitropyridine (ANP) with 2,4-dinitrophenol (DNP) has been successfully grown by the slow evaporation...
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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 (C 10 H 15 N 2 ) 2 H 3 P 3 O 10 has been...
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A Novel CuII/8-Aminoquinoline Isomer Complex [Cu(H2O)2(C9H8N2)2]Cl2: Solvothermal Synthesis, Molecular Structure, Hirshfeld Surface Analysis, and Computational Study
A novel 8-aminoquinoline isomer [Cu(H 2 O) 2 (C 9 H 8 N 2 ) 2 ]Cl 2 complex (1) , has been synthesized by solvothermal method. The single-crystal X-ray study,...
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COMPUTATIONAL INVESTIGATIONS, HIRSHFELD SURFACE ANALYSIS, INTERACTION ENERGY CALCULATIONS, AND ENERGY FRAMEWORK CRYSTAL STRUCTURE OF METHYL 2-AMINO-5-HYDROXYBENZOATE
AbstractThe title compound with the molecular formula C 8 H 9 NO 3 is synthesized by refluxing 2-amino-5-hydroxybenzoic acid in methanol. The molecular...
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Crystal Structure, Hirshfeld Analyses, Spectral, Thermal, Two-Photon Absorption Properties and Optical Limiting Applications of Novel 4-Fluoro-N-[4-(diethylamino)benzylidene]aniline (FDEABA)
The novel third-order nonlinear optical organic material 4-fluoro- N -[4-(diethylamino)benzylidene]aniline (FDEABA) is synthesized and single crystals...
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Synthesis, crystal structure, Hirshfeld surface investigation and comparative DFT studies of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate
The ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate ( 1 ), a thiazole ester, was synthesized by refluxing...
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PLATINUM(II) COMPLEX CONTAINING
N- (BIS (-2,4-DIMETHOXY-BENZYL)CARBAMOTHIOYL)- 4-METHYLBENZAMIDE LIGAND: SYNTHESIS, CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS, AND ANTIMICROBIAL ACTIVITYAbstractA new complex of Pt(II) bearing N -(bis(2,4-dimethoxybenzyl)carbamothioyl)-4-methylbenzamide ligand is prepared and characterized by 1 H, 13 C,...
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Synthesis, crystal structure, Hirshfeld surface analysis and characterization of a new Cd(II) complex with the 4,4’-dimethyl-2,2’-dipyridine monodentate ligand
Synthesis, crystal structure and spectroscopic characterization of the new Cd(II) complex with the bidentate ligand 4,4'-dimethyl-2,2'-dipyridine...
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Synthesis, Crystal Structure, Spectral (IR, NMR), and Computational Analysis of 2,4-Dibromo-6-(1H-Phenanthro[9,10-d]Imidazol-2-yl)Phenol as Charge-Transport System
A novel 2,4-dibromo-6-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol crystal has been reported and characterized by FT-IR, 1 H NMR, 13 C NMR. Single...
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DFT calculations, Hirshfeld surface analysis and docking studies of 3-anisaldehyde thiosemicarbazone
AbstractWe report herein the synthesis, quantum chemical electronic structure, Hirshfeld surface and molecular docking studies of 3-anisaldehyde...
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Synthesis, crystal structure, quantum chemical computation and molecular docking analysis of 1-(4(tert-butyl)-4-methoxy-[1,1-biphenyl]-4-yl) ethenone
The synthesis of 1-(4( tert -butyl)-4-methoxy-[1,1-biphenyl]-4-yl) ethenone (4TBMBE) has been realized in excellent yield by using 4- tert -butyl...
