Keywords: سطوح هیرشفلد; Solvatomorphism; Hirshfeld surfaces; Anticancer;
مقالات ISI سطوح هیرشفلد (ترجمه نشده)
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Keywords: سطوح هیرشفلد; 18-Crown-6; Proton transfer; Magnetic field; Crystal structure; Hirshfeld surfaces;
Keywords: سطوح هیرشفلد; Schiff bases; Silver complexes; Hydrogen bonding; Hirshfeld surfaces; Antimicrobial activity;
Keywords: سطوح هیرشفلد; Charge transfer (CT); X-ray crystallography; UV-Visible; 1HNMR; Hirshfeld surfaces; Donor-acceptor;
Spectral studies, crystal structure, molecular docking and Hirshfeld surfaces computational studies of 3-(3-Bromophenyl)-5-(4- methoxyphenyl) isoxazole
Keywords: سطوح هیرشفلد; Antibacterial; Anticancer; Antifungal; Crystal structure; Hirshfeld surfaces; Molecular docking;
Keywords: سطوح هیرشفلد; Single crystal XRD; Hirshfeld surfaces; Hyperpolarizability; NBO analysis;
Spectroscopic, single crystal X-ray, Hirshfeld, in vitro and in silico biological evaluation of a new series of potent thiazole nucleus integrated with pyrazoline scaffolds
Keywords: سطوح هیرشفلد; Thiazoles; FTIR; NMR; Crystal structure; Hirshfeld surfaces; Molecular docking;
Keywords: سطوح هیرشفلد; Crystal structure; X-ray diffraction; NHâ¦O hydrogen bonds; CHâ¦O interactions; Hirshfeld surfaces;
Keywords: سطوح هیرشفلد; Baclofen; Structure characterization; Hirshfeld surfaces; Hydrogen bonding; GABA derivative
Preparation of a 1:1.5 cocrystal of kaempferol with 4,4â²-bipyridine based on analyzing intermolecular interaction of building units
Keywords: سطوح هیرشفلد; Kaempferol; 4,4â²-bipyridine; Cocrystal; Hirshfeld surfaces; Hygroscopic stability;
Synthesis, conformational, characterization and reactivity study of 1,7-bis(4-bromophenyl)heptane-1,7-dione
Keywords: سطوح هیرشفلد; DFT; Hirshfeld surfaces; ALIE; RDF; Molecular docking;
Growth, Hirshfeld surfaces, spectral, quantum chemical calculations, photoconductivity and chemical etching analyses of nonlinear optical p-toluidine p-toluenesulfonate single crystal
Keywords: سطوح هیرشفلد; Hirshfeld surfaces; Density of states; Homo-Lumo; Molecular geometry;
Crystal packing analysis of 1-(3,4-dimethoxyphenyl)-3-(4-bromophenyl)prop-2-en-1-one exhibiting a putative halogen bond CBrâ¯O
Keywords: سطوح هیرشفلد; Chalcone; Crystal structure; Hirshfeld surfaces; Enrichment ratio; Energy frameworks; Putative halogen bond;
Probing vibrational activities, electronic properties, molecular docking and Hirshfeld surfaces analysis of 4-chlorophenyl ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)methanone: A promising anti-Candida agent
Keywords: سطوح هیرشفلد; Candida albicans; Vibrational spectra; Molecular docking; RDG; NBO; Hirshfeld surfaces;
Investigation of supramolecular synthons in the crystals of N-(aryl)-succinamic acids and N-(aryl)-maleamic acids: A case study of 4-oxo-4-(pyridin-2-ylamino)butanoic acid
Keywords: سطوح هیرشفلد; Crystal structure; X-ray diffraction; Hydrogen bonds; Hirshfeld surfaces; Supramolecular synthons;
Supramolecular metal-organic frameworks based on neutral and cationic copper(II) α-hydroxycarboxylate complexes with 2,2â²-dipyridylamine
Keywords: سطوح هیرشفلد; Copper(II) complexes; H-bonding pattern; α-Hydroxy acids; X-ray diffraction; Hirshfeld surfaces;
3D energy frameworks of a potential nutraceutical
Keywords: سطوح هیرشفلد; Stilbene; Crystal structure; Hydrogen bond; Hirshfeld surfaces; Enrichment ratio (E); 3D energy frameworks;
Investigations based on non-covalent interactions in 1-(4-chloromethylbenzoyl)-3-(4, 6-di-substituted pyrimidine-2-yl)thioureas: Synthesis, characterizations and quantum chemical calculations
Keywords: سطوح هیرشفلد; Pyrimidine thiourea derivatives; RDG function; Non-covalent interactions; Hirshfeld surfaces; Quantum chemical calculations;
Two novel magnesium(II) meso-tetraphenylporphyrin-based coordination complexes: Syntheses, combined experimental and theoretical structures elucidation, spectroscopy, photophysical properties and antibacterial activity
Keywords: سطوح هیرشفلد; Magnesium(II) tetraporphyrin coordination complexes; X-ray diffraction; Hirshfeld surfaces; DFT approach; Fluorescence; Antibacterial activity;
New cobalt (II) complexes of '3-acetyl-4-hydroxy-2H-chromene-2-one': Crystal structure and Hirshfeld surface analysis, fluorescence behaviour and antioxidant activity
Keywords: سطوح هیرشفلد; Coumarin ligand; Co II complex; Ab-initio structure determination; Fluorescence; Hirshfeld surfaces; Antioxidant activity;
Towards a better comprehension of interactions in the crystalline N-acetylbenzylamine and its sulphur analogue N-benzyl-ethanethioamide. IR, Raman, DFT studies and Hirshfeld surfaces analysis
Keywords: سطوح هیرشفلد; IR and Raman spectra; Hydrogen bond; Hirshfeld surfaces; DFT calculations; HOMO and LUMO;
Ultrasound-assisted synthesis of two novel [CuBr(diamine)2·H2O]Br complexes: Solvatochromism, crystal structure, physicochemical, Hirshfeld surface thermal, DNA/binding, antitumor and antibacterial activities
Keywords: سطوح هیرشفلد; Cu(II) complexes; Diamine; Spectral; DNA; XRD; Hirshfeld surfaces; Antitumor activity;
XRD, Spectroscopic characterization (FT-IR, UV-Vis), Hirshfeld surface analysis and chemical activity of (E)-benzyl 2-((2S,3S,4R)-2,3,4-tris(benzyloxy)hex-5-enylidene) hydrazinecarboxylate
Keywords: سطوح هیرشفلد; X-ray diffraction method; Spectroscopic methodology; Hirshfeld surfaces; Local-global chemical descriptors;
XRD, FT-IR and UV characterization, hirshfeld surface analysis and local-global chemical descriptor studies of (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2)
Keywords: سطوح هیرشفلد; X-ray diffraction method; FT-IR; UV-Vis; Hirshfeld surfaces; Computational method;
X-ray structure determination, Hirshfeld surface analysis, spectroscopic (FT-IR, NMR, UV-Vis, fluorescence), non-linear optical properties, Fukui function and chemical activity of 4â²-(2,4-dimethoxyphenyl)-2,2â²:6â²,2â³-terpyridine
Keywords: سطوح هیرشفلد; X-ray diffraction method; FT-IR; UV-Vis; Fluorescence; NMR spectroscopy; Hirshfeld surfaces; Computational method;
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
Keywords: سطوح هیرشفلد; X-ray diffraction method; FT-IR and NMR spectroscopy; Antimicrobial activity; Hirshfeld surfaces; Computational method;
Synthesis, characterization, thermal analysis, crystal structure and Hirshfeld surface analysis of 2-(3, 5-difluorophenyl)quinoline-4-carboxylic acid
Keywords: سطوح هیرشفلد; Quinoline; Crystal structure; Short contacts; Hirshfeld surfaces;
Synthesis, single crystal X-ray, Hirshfeld surface analysis and characterization of novel 4-(2,4-dichlorophenyl)-N-(2,6-dichlorophenyl)-1,3-thiazol-2-amine
Keywords: سطوح هیرشفلد; 1,3-Thiazole; Crystal structure; Hirshfeld surfaces; 2,6-Dichloroaminophenyl;
A detailed exploration of intermolecular interactions in 4-(4-dimethylaminobenzylideneamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide and related Schiff bases: Crystal structure, spectral studies, DFT methods, Pixel energies and Hirshfeld surface analy
Keywords: سطوح هیرشفلد; Sulfa drugs; Schiff bases; Intermolecular interactions; Hirshfeld surfaces; Crystal structure; IR and Raman spectroscopy; Electronic spectra;
Crystal structure, Hirshfeld surface analysis, vibrational, thermal behavior and UV spectroscopy of (2,6-diaminopyridinium) dihydrogen arsenate
Keywords: سطوح هیرشفلد; Hybrid material; X-ray diffraction; Hirshfeld surfaces; Vibrationalspectroscopy; UV spectroscopy;
Structural characterization, surface characteristics and non covalent interactions of a heterocyclic Schiff base: Evaluation of antioxidant potential by UV-visible spectroscopy and DFT
Keywords: سطوح هیرشفلد; Heterocyclic Schiff base; DFT studies; Hirshfeld surfaces; Non covalent interactions; Antioxidant;
Crystal structure, DFT study, hirshfeld surface and PIXEL energy calculations of benzimidazolium and hexadecylaminium hydrogen maleate salts
Keywords: سطوح هیرشفلد; Crystal structure; DFT studies; Hirshfeld surfaces; PIXEL energy calculations;
Vibrational spectroscopic (FT-IR, FT-Raman) studies, Hirshfeld surfaces analysis, and quantum chemical calculations of m-acetotoluidide and m-thioacetotoluidide
Keywords: سطوح هیرشفلد; Vibrational spectra; Hydrogen bond; Hirshfeld surfaces; DFT; HOMO-LUMO;
Synthesis, characterization and crystal structure of 6-Chloro-4,4′-dimethyl-2,2′-bipyridine and 4,4′-Dimethyl 2,2′-bipyridine N-Oxide
Keywords: سطوح هیرشفلد; Bipyridines; Crystal packing; Unconventional hydrogen bonds; Hirshfeld surfaces; Single crystal diffraction
Quantifying intermolecular interactions in solid state indapamide and other popular diuretic drugs: Insights from Hirshfeld surface study
Keywords: سطوح هیرشفلد; Thiazide derivatives; Single crystal X-ray structure; Hirshfeld surfaces; Intermolecular interactions; π⋯π stacking
Palladium(II) and platinum(II) complexes of ((2-pyridyl)pyrazol-1-ylmethyl)benzoic acids: Synthesis, Solid state characterisation and biological cytotoxicity
Keywords: سطوح هیرشفلد; Palladium complexes; Platinum complexes; X-ray crystal structures; Crystal engineering; Hirshfeld surfaces; Hydrogen bonding
Experimental and theoretical investigation of a pyridine containing Schiff base: Hirshfeld analysis of crystal structure, interaction with biomolecules and cytotoxicity
Keywords: سطوح هیرشفلد; Pyridine containing Schiff base; DFT studies; Hirshfeld surfaces; DNA binding; Molecular docking;
Crystal structure, Hirshfeld surfaces and DNA cleavage investigation of two copper(II) complexes containing polypyridine and salicylide ligands
Keywords: سطوح هیرشفلد; Copper complex; Crystal structure; Hirshfeld surfaces; DNA cleavage
A thermally labile copper (II) complex with hetero N- and O-donor ligands: Crystal structure, Hirshfeld surfaces, thermal and luminescent properties
Keywords: سطوح هیرشفلد; Hetero ligands; Hirshfeld surfaces; Thermal behaviour; Luminescent properties
Influences of halogen atoms on indole-3-acetonitrile (IAN): Crystal structure and Hirshfeld surfaces analysis
Keywords: سطوح هیرشفلد; Indole-3-acetonitrile (IAN); Hirshfeld surfaces; π⋯π stacking motifs; Substituent effect
Co-crystallization of pyridine-2-carboxamide with a series of alkyl dicarboxylic acids with different carbon chain: Crystal structure, spectroscopy and Hirshfeld analysis
Keywords: سطوح هیرشفلد; Co-crystals; Structure; Spectroscopy; Hirshfeld surfaces
Polymorphism of cis-1,4-cyclohexanediol, a new plastic crystal former. Considerations on isomeric cyclohexanediols plastic crystal forming abilities
Keywords: سطوح هیرشفلد; cis-1,4-Cyclohexanediol; Cyclohexanediols; Plastic crystals; Mesophase; Polymorphism; Hirshfeld surfaces;
Hirshfeld surface analysis of new organotin(IV)-phosphoramide complexes
Keywords: سطوح هیرشفلد; Organotin(IV)-phosphoramide complexes; Hirshfeld surfaces; Two-dimensional fingerprint plots; Crystal packing
Supramolecular assembly of the potassium piperidine-4-carbodithioate dehydrate by using X-ray diffraction and DFT calculations
Keywords: سطوح هیرشفلد; Dithiocarbamate derivate; DFT calculation; X-ray diffraction; Hirshfeld surfaces
The effects of P-T changes on intermolecular interactions in crystal structure of iodoform
Keywords: سطوح هیرشفلد; High pressure X-ray diffraction; Halogen bonding; Electrostatic potential; Hirshfeld surfaces;
Synthesis and structural study of N-acetyl-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide obtained using H6P2W18O62 as acidic solid catalyst
Keywords: سطوح هیرشفلد; Sulfonamide; Catalysis; Acylation; X-ray analysis; Hirshfeld surfaces; Supramolecular interactions
Secondary interactions in the crystal structures of three 1,2,4,5-tetrakis(bromomethyl)-3,6-bis(2-alkoxy)benzenes
Keywords: سطوح هیرشفلد; Crystallography; Non-covalent interactions; Weak hydrogen bonds; Halogen-halogen contacts; Hirshfeld surfaces; OpiX calculations;
Solid-state effects of monofluorophenyl substitution in dithiadiazolyl radicals: Impact on S···S and S···N interactions and their classification via Hirshfeld surfaces and fingerprint plots
Keywords: سطوح هیرشفلد; Supramolecular; Sulfur-nitrogen; Structure-property relationships; Crystallography; Hirshfeld surfaces;
Hydrogen bonding chains and rings structural motifs in new series of N-phthaloyl aminocarboxylic acid derivatives. Solid state microwave synthesis, structural chemistry, computational calculations and antimicrobial activity
Keywords: سطوح هیرشفلد; N-protected amino acid; Solid-state microwave synthesis; Hydrogen bonding; MP2/DFT calculations; Hirshfeld surfaces; Antimicrobial activity
Thione vs. ketone: The influence of the chalcogenide on weak intermolecular interactions in crystal packing of 4,5-bis(bromomethyl)-1,3-dithiole-2-thione and 4,5-bis(bromomethyl)-1,3-dithiol-2-one
Keywords: سطوح هیرشفلد; Crystallography; Non-covalent interactions; Weak hydrogen bonds; Halogen–halogen contacts; Hirshfeld surfaces; Fingerprint plots