Keywords: تعیین ساختار اشعه ایکس; LAUMKOUXCMLDCX-UHFFFAOYSA-J; BONVKFBSYAUVPW-UHFFFAOYSA-KIonothermal syntheses; Chromium; Selenidostannates; X-ray structure determination
مقالات ISI تعیین ساختار اشعه ایکس (ترجمه نشده)
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T3 supertetrahedral cluster [Mn4Sn6S20]8â: Solvothermal syntheses, crystal structures and photocatalytic properties of Mn(II) chalcogenidostannates
Keywords: تعیین ساختار اشعه ایکس; BAMRNKBBALHRKC-UHFFFAOYSA-G; Supertetrahedral cluster; Manganese; Chalcogenidostannate; X-ray structure determination; Photocatalytic properties;
Experimental and theoretical investigation of N-(4-nitrobenzoyl)-S-(cyclohexyl)-dithiocarbamate, N-(4-nitrobenzoyl)-S-benzyldithiocarbamate
Keywords: تعیین ساختار اشعه ایکس; Dithiocarbamate; X-ray structure determination; FT-IR spectroscopy; NMR spectroscopy; Ab initio calculations;
Unsymmetrical tripodal amines containing one pyridine-armed with N3O2-donor set:â Coordination chemistry with zinc(II) and theoretical studies
Keywords: تعیین ساختار اشعه ایکس; Mononuclear Zn complexes; Schiff base ligands; Unsymmetrical tripodal amines; X-ray structure determination; Theoretical studies;
Mononuclear Ni(II) complexes of Schiff base ligands formed from unsymmetrical tripodal amines of differing arm lengths: Spectral, X-ray crystal structural, antimicrobial and DNA cleavage activity
Keywords: تعیین ساختار اشعه ایکس; Mononuclear Ni complexes; Schiff base ligands; Unsymmetrical tripodal amines; X-ray structure determination; DNA cleavage studies; Antimicrobial;
Synthesis and molecular structure of 2-bromo-N-(4-(7-(diethylamino)-coumarin-3-yl)phenyl)propanamide: New coumarin-based fluorescent ATRP initiator
Keywords: تعیین ساختار اشعه ایکس; Coumarin; X-ray structure determination; ATRP; Fluorescence; C22H23BrN2O3; XTMYMVIAYRSVIG-UHFFFAOYSA-N; OYSMDIZBXFJBGS-UHFFFAOYSA-N;
Cobalt(II) and nickel(II) complexes with N-benzyl- and N-(p-nitrobenzyl)iminodiacetic acids. Structural and vibrational spectroscopic characterization and DFT study
Keywords: تعیین ساختار اشعه ایکس; Cobalt(II); Nickel(II); Iminodiacetate; IR spectroscopy; X-ray structure determination; DFT geometry and vibrational calculation;
A cobalt (II) complex with 6-methylpicolinate: Synthesis, characterization, second- and third-order nonlinear optical properties, and DFT calculations
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; FT-IR, Raman; DFT/HSEH1PBE calculations; NLO properties; Co(II) complex with 6-methylpicolinate
Heterometallic sulfide cluster [Ag6Sn6S20]10 −: Solvothermal syntheses and characterizations of silver thiostannates with lanthanide complex counter cations
Keywords: تعیین ساختار اشعه ایکس; LSOUJWVXTYWMJL-UHFFFAOYSA-K; BXURTHXBMSRTTK-UHFFFAOYSA-K; ZVFCGRRHKKHAOC-UHFFFAOYSA-KHeterometallic cluster; Lanthanide; Silver; Thiostannate; X-ray structure determination
The first lanthanide–tetraselenidoantimonate complexes with hexadentate polyamine co-ligand: Solvothermal syntheses of [Sm(peha)(SbSe4)]n and [Eu(peha)(SbSe4)]
Keywords: تعیین ساختار اشعه ایکس; CSTLGYOTGAZMCE-UHFFFAOYSA-I; CCBPSAUSVJLMNN-UHFFFAOYSA-LTetraselenidoantimonate ligand; Lanthanide; Hexadentate polyamine; Coordination mode; X-ray structure determination
Hydrolytic synthesis of novel lanthanide(III) complexes with pyridine-2,6-dicarboxylic acid: Characterization of the structure and the physical properties
Keywords: تعیین ساختار اشعه ایکس; Lanthanides; Pyridine-2,6-dicarboxylic acid; Magnetic properties; X-ray structure determination; Hydrogen bonds
Synthesis of electron-deficient fluorinated porphyrins through scrambling: Characterization and quantitative crystal structure analysis
Keywords: تعیین ساختار اشعه ایکس; Dipyrromethane; Porphyrins and metalloporphyrins; Scrambling; X-ray structure determination; Intermolecular interactions; Hirshfeld surface analysis
The structures of phenylphosphonic-acid-mono-(2-hydroxy-phenyl)ester and phenylphosphonic-acid-mono-(3-hydroxy-naphthalen-2-yl)ester - A combined experimental and theoretical study
Keywords: تعیین ساختار اشعه ایکس; Phosphorus; NMR spectroscopy; X-ray structure determination; DFT calculations; NBO analysis;
Synthesis, molecular structure, FT-IR, FT-Raman and XRD spectroscopic investigations of (E)-1-(5-((4-bromophenyl)diazenyl)-2- hydroxyphenyl)ethanone: A comparative DFT study
Keywords: تعیین ساختار اشعه ایکس; Azo compounds; Bromophenyl; X-ray structure determination; Vibrational assignment; Density functional method
Carbosilane-supported (p-cymene) ruthenium ferrocenyl phosphines in the β-oxopropyl ester synthesis
Keywords: تعیین ساختار اشعه ایکس; Catalysis; Ferrocenyl phosphines; β-Oxopropyl benzoate; Ruthenium; X-ray structure determination
Synthesis and reactivity of 1-chloro-2-methylthio-ferrocene and 1,1′-dichloro-2,2′-bis(methylthio)ferrocene. Molecular structure of 1-chloro-2,5-bis(methylthio)ferrocene
Keywords: تعیین ساختار اشعه ایکس; Chloroferrocenes; Thioferrocenes; Lithiation; X-ray structure determination
Structural and magnetic properties of cobalt(II) complexes with pyridinecarboxamide ligands
Keywords: تعیین ساختار اشعه ایکس; Cobalt(II) acetate tetrahydrate; Nicotinamide; Isonicotinamide; X-ray structure determination; Magnetic properties; Hydrogen bonds
Preparation and characterization of palladium(II) complexes with N-arylalkyliminodiacetic acids. Catalytic activity of complexes in methoxycarbonylation of iodobenzene
Keywords: تعیین ساختار اشعه ایکس; Palladium(II); Iminodiacetate; Antitumor properties; Catalytic activity; NMR spectroscopy; X-ray structure determination
Structural studies, homology modeling and molecular docking of novel non-competitive antagonists of GluK1/GluK2 receptors
Keywords: تعیین ساختار اشعه ایکس; Homology modeling; Indole derivatives; Kainate receptors; Molecular docking; X-ray structure determination
Synthesis, spectroscopic characterization and quantum chemical computational studies on 4-(3-methyl-3-phenylcyclobutyl)-2-(2-undecylidenehydrazinyl)thiazole
Keywords: تعیین ساختار اشعه ایکس; Schiff base; X-ray structure determination; Molecular modelling; IR and NMR spectroscopy; Molecular electrostatic potential (MEP); Non-linear optical properties
1-Pentamethylbenzyl-3-nbuthylbenzimidazolesilver(I)bromide complex: Synthesis, characterization and DFT calculations
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; FT-IR; DFT and PBE1PBE calculations; NLO properties; HOMO–LUMO analysis; Silver(I) NHC complex
Structure, photo- and triboluminescence of the lanthanoid dibenzoylmethanates: HNEt3[Ln(dbm)4]
Keywords: تعیین ساختار اشعه ایکس; Europium; Samarium; Photoluminescence; Triboluminescence; X-ray structure determination;
Experimental and computational studies on the tautomerism of N-substituted 3-amino-5-oxo-4-phenyl-1H-pyrazolo-1-carboxamides with antibacterial activity
Keywords: تعیین ساختار اشعه ایکس; Antibacterial compounds; Pyrazolones; Quantum chemical calculations; Tautomerism; X-ray structure determination;
Quantum chemical, spectroscopic and X-ray diffraction studies of 5-methoxy-2-({4-[3-methyl-3-mesityl-cyclobutyl]-thiazol-2-yl}-hydrazonomethyl)-phenol
Keywords: تعیین ساختار اشعه ایکس; Computational chemistry; X-ray structure determination; NMR spectroscopy; Frontier molecular orbitals; Molecular electrostatic potential;
Structural evaluation of three 2-phenylpyrazolo[4,3-c]quinolin-3-one monohydrates
Keywords: تعیین ساختار اشعه ایکس; Pyrazolo[4,3-c]quinolin-3-one; Tautomers; X-ray structure determination; Ab initio calculations;
New aluminum 2,2′-methylenebis(4-chloro-3-methyl-6-(isopropyl)phenoxides): Structural characterization of an unusual ionic aluminum bisphenoxide [Al(THF)4(Cl)2]+[Al(mcmip)2]−·x THF
Keywords: تعیین ساختار اشعه ایکس; Aluminum; X-ray structure determination; 2,2′-Methylene-bisphenoxide; Aliphatic polycarbonate
Group 8 metallocenes as bulky functional groups in glucopyranosides
Keywords: تعیین ساختار اشعه ایکس; Carbohydrates; Ferrocene; Ruthenocene; Mononuclear complexes; X-ray structure determination
Nickel(II) complexes with N-aralkyliminodiacetic acids: Preparation, spectroscopic, structural and thermal characterization
Keywords: تعیین ساختار اشعه ایکس; Nickel(II); Iminodiacetate; IR spectroscopy; Thermal analysis; X-ray structure determination
Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; FT-IR; NMR; DFT calculations; 2-Thiopyrimidine
Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; IR and NMR spectroscopy; HMQC; DFT calculations; Molecular electrostatic potential (MEP); Non-linear optical properties
An experimental and theoretical study on concomitant polymorphism of a dithiocarbonimidates derivate in a single space group
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; IR and NMR spectroscopy; DFT calculations; Dithiocarbonimidates; Non-linear optical properties;
1-(3-Methyl-3-mesityl)-cyclobutyl-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone: X-ray structure, spectroscopic characterization and DFT studies
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; IR and NMR spectroscopy; DFT calculations; [1,2,4] Triazole; Cyclobutane; Non-linear optical properties
Synthesis, spectroscopic characterization and quantum chemical computational studies on 1-acetyl-3,5-di(4-methylphenyl)-1H-pyrazole
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; IR and NMR spectroscopy; DFT/HF calculations; Molecular electrostatic potential (MEP); Non-linear optical properties
Molecular structure of 4-benzoyl-3-ethylcarboxylate 1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole: A combined experimental and theoretical study
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; IR and NMR spectroscopy; DFT/HF calculations; Molecular electrostatic potential (MEP); AM1 semi-empirical method
Structure of 5-benzoyl-4-phenyl-2-chloropyrimidine studied by X-ray diffraction, DFT calculations, NMR and FT-IR spectra
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; IR and NMR spectroscopy; DFT calculations; Pyrimidine; Non-linear optical properties
N-(4-Nitrobenzoyl)-N′-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies
Keywords: تعیین ساختار اشعه ایکس; Thiourea; X-ray structure determination; IR and NMR spectroscopy; DFT calculations; Electronic structure properties
N′-(2-methoxy-benzylidene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic hydrazide: X-ray structure, spectroscopic characterization and DFT studies
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; IR and NMR spectroscopy; DFT calculations; Cyclobutane; Non-linear optical properties
Hexadecahydrotetrabenzo[a,c,d,f]fluorene – Ligand, available by Friedel–Crafts fluorene cycloalkylation. Synthesis, crystal and molecular structure of (η5-C29H34)(η5-C5H5)ZrCl2
Keywords: تعیین ساختار اشعه ایکس; Fluorene; Friedel–Crafts cycloalkylation; Zirconocene; X-ray structure determination
Bioorganometallics: First examples of cyclometalated iridium(III) complexes containing di- and tripeptide ester ligands
Keywords: تعیین ساختار اشعه ایکس; Cyclometalated complexes; Iridium complexes; Peptide ester complexes; X-ray structure determination; Phosphorescent emitter
Cationic palladium(II) complexes of the sterically hindered bis(4-methylthiazolyl)isoindoline (4-Mebti) with neutral group XVI donor ligands
Keywords: تعیین ساختار اشعه ایکس; BAI ligands; Palladium; Cationic complexes; Group 16 donors; X-ray structure determination;
Synthesis and properties of 5-ferrocenyl-1H-pyrazole-3-carbaldehydes
Keywords: تعیین ساختار اشعه ایکس; Ferrocene; Pyrazoles; Reductive amination; Cyclic voltammetry; X-ray structure determination
Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; IR and NMR spectroscopy; DFT calculations; Molecular electrostatic potential (MEP); Non-linear optical properties
Experimental and theoretical investigations on the keto–enol tautomerism of 4-substituted 3-[1-methylpyrrol-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one derivatives
Keywords: تعیین ساختار اشعه ایکس; Keto–enol tautomerism; X-ray structure determination; Quantum chemical calculation; 1,2,4-Triazoles
Molecular structure and vibrational and chemical shift assignments of 6-(2-hydroxyethyl)-2,3,4-triphenyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one by DFT and ab initio HF calculations
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; B3LYP; Hartree-Fock; GIAO; 1H and 13C NMR and vibrational assignment; AM1 semi-empirical method;
Octafluoro-4,4′-bipyridine and its derivatives: Synthesis, molecular and crystal structure
Keywords: تعیین ساختار اشعه ایکس; Perfluoro-4,4′-bipyridine; Fluorine-containing bipyridines; X-ray structure determination
Synthesis of organophosphorus compounds containing different Y,C,Y-chelating ligands. Crystal structure of P ← N intramolecularly coordinated diselenoxophosphorane
Keywords: تعیین ساختار اشعه ایکس; Organophosphorus compounds; Y,C,Y-chelating ligand; NMR spectroscopy; X-ray structure determination
Synthesis and structure of new phosphine-substituted homo- and hetero-bimetallic carbonyl clusters of iron, ruthenium and nickel. Characterization of two inorganic–organometallic hybrid materials based on mesoporous SBA-15 silica
Keywords: تعیین ساختار اشعه ایکس; Iron, ruthenium and nickel carbonyl clusters; Functionalized phosphine; Inorganic–organometallic systems; X-ray structure determination; SBA-15
An experimental and theoretical approach to molecular structure of 4-benzoyl-5-phenyl-1-p-methoxyphenyl-1H-pyrazole-3-carboxylic acid methanol solvate
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; Hartree-Fock; Vibrational assignment; Density functional method; 1H; 13C NMR;
Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations
Keywords: تعیین ساختار اشعه ایکس; X-ray structure determination; DFT; HF; NMR; IR spectra; Molecular electrostatic potential
Palladium(II) complexes of the chiral pinBPI ligand
Keywords: تعیین ساختار اشعه ایکس; BAI ligands; Palladium; Chiral ligands; Conformation; X-ray structure determination