Keywords: طیف سنجی IR و NMR; Assembly; Oligo(ethylene glycol) methacrylates; Viscosity; IR and NMR spectroscopy; Hydrogen bond;
مقالات ISI طیف سنجی IR و NMR (ترجمه نشده)
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Molecular structure and computational studies on 2-((2-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)hydrazono)methyl)phenol monomer and dimer by DFT calculations
Keywords: طیف سنجی IR و NMR; X-ray diffraction; IR and NMR spectroscopy; NLO; AIM; Antitumor agent
5-Methyl-2-hydroxy-acetophenone-thiosemicarbazone and its nickel(II) complex: Crystallographic, spectroscopic (IR, NMR and UV) and DFT studies
Keywords: طیف سنجی IR و NMR; Nickel(II) complex; X-ray diffraction; DFT calculations; IR and NMR spectroscopy; Electronic structure
New cytotoxic butyltin complexes with 2-sulfobenzoic acid: Molecular interaction with lipid bilayers and DNA as well as in vitro anticancer activity
Keywords: طیف سنجی IR و NMR; Butyltin 2-sulfobenzoates; Antitumor activity; Lipid bilayer; DNA; IR and NMR spectroscopy; TCSPC-FCSATR-FTIR, attenuated total reflection Fourier transform infrared spectroscopy; DBTsbz, Sn(C4H9)2{O3SC6H4COO-2}(H2O)]·(C2H5OH); DFT, density functional the
Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study
Keywords: طیف سنجی IR و NMR; Mannich bases; IR and NMR spectroscopy; Crystal structure; Density functional theory;
Cytotoxicity of palladium(II) complexes with some alkyl derivates of thiosalicylic acid. Crystal structure of the bis(S-butyl-thiosalicylate)palladium(II) complex, [Pd(S-bu-thiosal)2]
Keywords: طیف سنجی IR و NMR; S-alkyl derivatives of thiosalicylic acid; Palladium(II) complexes; IR and NMR spectroscopy; Crystal structure; Cytotoxicity
Probing the metal complexing ability of bis-quinolizidine N-oxides: Synthesis, spectroscopy and crystal structures
Keywords: طیف سنجی IR و NMR; Bis-quinolizidine N-oxides; Zinc(II) complexes; Crystal structure; IR and NMR spectroscopy
Regioselective synthesis, stereochemical structure, spectroscopic characterization and geometry optimization of dispiro[3H-indole-3,2′-pyrrolidine-3′,3″-piperidines]
Keywords: طیف سنجی IR و NMR; QDXATJRSWHTDJN-FFPBKMOMSA-NX-ray structure determination; IR and NMR spectroscopy; Geometry optimization; Piperidines
Synthesis, spectroscopic characterization and quantum chemical computational studies on 4-(3-methyl-3-phenylcyclobutyl)-2-(2-undecylidenehydrazinyl)thiazole
Keywords: طیف سنجی IR و NMR; Schiff base; X-ray structure determination; Molecular modelling; IR and NMR spectroscopy; Molecular electrostatic potential (MEP); Non-linear optical properties
Direct and solvent-assisted thione-thiol tautomerism in 5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione: Experimental and molecular modeling study
Keywords: طیف سنجی IR و NMR; Crystal structure; IR and NMR spectroscopy; DFT; Thione-thiol tautomerism; Solvent effect;
Synthesis, spectroscopic (FT-IR/NMR) characterization, X-ray structure and DFT studies on (E)-2-(1-phenylethylidene) hydrazinecarboximidamide nitrate hemimethanol
Keywords: طیف سنجی IR و NMR; Aminoguanidine; Crystal structure; IR and NMR spectroscopy; DFT calculations; Molecular electrostatic potential (MEP); Non-linear optical properties;
N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamic acid: X-ray structure, spectroscopic characterization and quantum chemical computational studies
Keywords: طیف سنجی IR و NMR; Cyclobutane; Thiazole; Hartree Fock (HF); Density functional theory (DFT); Conformational analysis; IR and NMR spectroscopy;
Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine
Keywords: طیف سنجی IR و NMR; 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: طیف سنجی IR و NMR; 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: طیف سنجی IR و NMR; 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: طیف سنجی IR و NMR; 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: طیف سنجی IR و NMR; 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: طیف سنجی IR و NMR; 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: طیف سنجی IR و NMR; Thiourea; X-ray structure determination; IR and NMR spectroscopy; DFT calculations; Electronic structure properties
Structural and spectroscopic characterization of 2-mesityl-1H-benzo[d]imidazol-3-ium chloride: A combined experimental and theoretical analysis
Keywords: طیف سنجی IR و NMR; Crystal structure; DFT calculations; IR and NMR spectroscopy; Intermolecular proton transfer; Non-linear optical 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: طیف سنجی IR و NMR; X-ray structure determination; IR and NMR spectroscopy; DFT calculations; Cyclobutane; Non-linear optical properties
Concomitant polymorphism of a pyridine-2,6-dicarboxamide derivative in a single space group: Experimental and molecular modeling study
Keywords: طیف سنجی IR و NMR; Crystal structure; IR and NMR spectroscopy; Density functional theory method (DFT); Solvent effect; Transfer hydrogenation; Entropy–enthalpy compensation
Ab initio and semi-empirical computational studies on 5-hydroxy-5,6-di-pyridin-2-yl-4,5-dihidro-2H-[1,2,4]triazine-3-thione
Keywords: طیف سنجی IR و NMR; IR and NMR spectroscopy; Onsager; Ab initio calculations; Electronic structure; NBO analysis
Stereospecific ligands and their complexes IX: Synthesis, characterization and antimicrobial activity of ethyl esters of (S,S)-ethylenediamine-N,N′-di-2-propanoic and (S,S)-ethylenediamine-N,N′-di-2-(3-methyl)-butanoic acids and corresponding platinum(IV)
Keywords: طیف سنجی IR و NMR; Platinum(IV) complexes; IR and NMR spectroscopy; Crystal structure; Antimicrobial activity
The asymmetric ONNO complexes of dioxouranium(VI) with N1,N4-diarylidene-S-propyl-thiosemicarbazones derived from 3,5-dichlorosalicylaldehyde: Synthesis, spectroscopic and structural studies
Keywords: طیف سنجی IR و NMR; Thiosemicarbazone; Dioxouranium(VI) complex; X-ray structure; IR and NMR spectroscopy
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: طیف سنجی IR و NMR; X-ray structure determination; IR and NMR spectroscopy; DFT calculations; Molecular electrostatic potential (MEP); Non-linear optical properties
Synthesis, spectroscopic characterization, calculational studies and in vitro antitumoral activity of 4-(3-(1H-imidazol-1-yl)propyl)-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5(4H)-one
Keywords: طیف سنجی IR و NMR; 1,2,4-Triazol; Imidazol; Crystal structure; IR and NMR spectroscopy; Theoretical calculation with DFT; Antitumoral activity
Ab initio and semi-empirical computational studies on 5-hydroxy-4-methyl-5,6-di-pyridin-2-yl-4,5-dihydro-2H-[1,2,4]triazine-3-thione
Keywords: طیف سنجی IR و NMR; IR and NMR spectroscopy; Onsager; Ab initio calculations; Electronic structure; NBO analysis;
Synthesis, spectroscopic and structural characterization of cobalt(II) complex with uracil-containing 2,6-diformylpyridine ligand: Theoretical studies on the ligand and pentagonal-bipyramidal [Co(L)(H2O)2]2+ and [Zn(L)(H2O)2]2+ cations
Keywords: طیف سنجی IR و NMR; Synthesis; X-ray crystallography; IR and NMR spectroscopy; Theoretical calculations; Electronic structure
Experimental and theoretical studies of the molecular structure of 4-(3-(1H-imidazol-1-yl)propyl)-5-p-tolyl-2H-1,2,4-triazol-3(4H)-one
Keywords: طیف سنجی IR و NMR; 1,2,4-Triazol; Imidazol; IR and NMR spectroscopy; Density functional theory; Molecular electrostatic potential
Quantum-chemical, spectroscopic and X-ray diffraction studies on nickel complex of 2-hydroxyacetophenone thiosemicarbazone with triphenylphospine
Keywords: طیف سنجی IR و NMR; X-ray structure; IR and NMR spectroscopy; Electronic structure; Density functional theory method (DFT/B3LYP); Solvent effects; Molecular electrostatic potential (MEP)
Synthesis and structural characterization of zinc(II) acetate complex with α-isosparteine
Keywords: طیف سنجی IR و NMR; α-Isosparteine; Zinc complex; Crystal structure; IR and NMR spectroscopy; DFT calculations
Dicarbonylrhodium(I) complexes of functionalized pyridine ligands and their catalytic activities
Keywords: طیف سنجی IR و NMR; Rhodium(I) carbonyl complexes; Alkoxycarbonylpyridine ligands; Oxidative addition; Catalytic activities; IR and NMR spectroscopy
A new series of iodocarbonyl ruthenium (II) complexes with unsymmetrical phosphine-phosphine sulfide ligands of the type Ph2P(CH2)nP(S)Ph2, n = 1-4: Isolation and structural investigation
Keywords: طیف سنجی IR و NMR; Ruthenium (II) carbonyl complexes; Unsymmetrical phosphine-phosphine sulfide; Single crystal X-ray structure; Distorted octahedral geometry; Steric effect; IR and NMR spectroscopy;
Synthesis, characterization, protonation studies and X-ray crystal structure of ReH5(PPh3)2(PTA) (PTA = 1,3,5-triaza-7-phosphaadamantane)
Keywords: طیف سنجی IR و NMR; Rhenium; Hydrides; X-ray crystallography; Hydrogen bonding; IR and NMR spectroscopy
Synthesis, spectral and structural characterization of zinc(II) methacrylate complexes with sparteine and α-isosparteine: The role of hydrogen bonds and dipolar interactions in stabilizing the molecular structure
Keywords: طیف سنجی IR و NMR; Sparteines; Zinc complexes; Crystal structure; IR and NMR spectroscopy;