Keywords: طیف سنجی IR و رامان; Aminothiazole; Single crystal; Density functional theory; IR and Raman spectroscopy; Hydrogen bonding; Non-linear optical material;
مقالات ISI طیف سنجی IR و رامان (ترجمه نشده)
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Keywords: طیف سنجی IR و رامان; Crystal structure; IR and Raman spectroscopy; Hydrogen bonds; Quantum chemical calculations; Chromane derivative; Benzofuran derivative;
Keywords: طیف سنجی IR و رامان; Functionalized fullerenes; Thin LB films; Molecular orientation; IR and Raman spectroscopy; Attribution of molecular vibrations;
Keywords: طیف سنجی IR و رامان; 6-Acetyl-2,2-dimethyl-chromane; DFT calculations; IR and Raman spectroscopy; NBO analysis; X-ray crystal structure determination
Luminescent Zn(NCS)2 and Cd(NCS)2 coordination compounds with pyridine derivatives: Synthesis, structures and physical properties
Keywords: طیف سنجی IR و رامان; Crystal structures; Coordination polymers; Zinc thiocyanate; Luminescence; IR and Raman spectroscopy; Thermal properties;
Structural, vibrational, DFT and optical studies of a new non-centrosymmetric hybrid material (C4H12N2)[CoBr4]
Keywords: طیف سنجی IR و رامان; Crystal structure; DFT calculations; Optical absorption; Non-centrosymmetric; Thermal studies; IR and Raman spectroscopy;
Proton conducting system (ImH2)2SeO4·2H2O investigated with vibrational spectroscopy
Keywords: طیف سنجی IR و رامان; Imidazolium selenate dihydrate; Proton conductors; IR and Raman spectroscopy; DFT calculations; Hydrogen bonding;
Supramolecular self-assembly of a new multi-conformational Schiff base through hydrogen bonds: Crystal structure, spectroscopic and theoretical investigation
Keywords: طیف سنجی IR و رامان; Schiff bases; Crystal structure; Quantum chemical calculations; IR and Raman spectroscopy; Hirshfeld surface analysis; Mesomorphic properties;
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: طیف سنجی IR و رامان; Sulfa drugs; Schiff bases; Intermolecular interactions; Hirshfeld surfaces; Crystal structure; IR and Raman spectroscopy; Electronic spectra;
Electrical properties and water incorporation in A-site deficient perovskite La1−xBaxNb3O9−0.5x
Keywords: طیف سنجی IR و رامان; A-site deficient perovskites La1−xBaxNb3O9−0.5x (x=0–0.05); Conductivity; IR and Raman spectroscopy; Hydration
Molecular structure, vibrational, optical, molecular first order hyperpolarizability analysis of {Dibromobis(l-proline)zinc(II)}: A novel nonlinear optical material
Keywords: طیف سنجی IR و رامان; Ab initio calculations; Density functional theory; IR and Raman spectroscopy; Optical properties; Nonlinear optical material
Synthesis, structural characterization, IR- and Raman spectroscopy, magnetic properties of new organically templated metal sulfates with 4-aminopyridinium
Keywords: طیف سنجی IR و رامان; Crystal structure; Organically templated materials; Sulfates; Paramagnetism; IR and Raman spectroscopy
Density functional theory study of ferromagnetically and ferrimagnetically ordered spinel oxide Mn3O4. A quantum mechanical simulation of their IR and Raman spectra
Keywords: طیف سنجی IR و رامان; DFT; PBE0 hybrid functional; EPR; IR and Raman spectroscopy;
Synthesis, DFT calculations of structure, vibrational and thermal decomposition studies of the metal complex Pb[Mn(C3H2O4)2(H2O)2]
Keywords: طیف سنجی IR و رامان; Metallo-organic complex; Thermal decomposition; IR and Raman spectroscopy; DFT calculations; Powder diffraction
Biofilm inhibition by a new Mn(II) complex with sulfamethoxazole: Synthesis, spectroscopic characterization and crystal structure
Keywords: طیف سنجی IR و رامان; Sulfa drugs metal complexes; Manganese complexes; X-ray crystal structure; IR and Raman spectroscopy; Antibacterial activity; Biofilm formation
Raman, IR and DFT studies of mechanism of sodium binding to urea catalyst
Keywords: طیف سنجی IR و رامان; IR and Raman spectroscopy; DFT; NBO; Sulfonyl urea; Hydrogen-bonding catalyst; Conformational change
Experimental and density functional theory (DFT): A dual approach to study the various important properties of monohydrated l-proline cadmium chloride for nonlinear optical applications
Keywords: طیف سنجی IR و رامان; IR and Raman spectroscopy; Crystal growth; X-ray diffraction; Optical study; Nonlinear optical material; DFT
Ab-initio and DFT calculations on molecular structure, NBO, HOMO–LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde
Keywords: طیف سنجی IR و رامان; DFT calculations; NBO analysis; AIM approach; IR and Raman spectroscopy; HOMO–LUMO analysis
Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV–Vis), NBO and Homo–Lumo analysis of 1-benzyl-3-(2-furoyl) thiourea
Keywords: طیف سنجی IR و رامان; 1-Benzyl-3-(2-furoyl) thiourea; DFT calculations; IR and Raman spectroscopy; AIM approach; NBO analysis; HOMO–LUMO
Conformational change in a urea catalyst induced by sodium cation and its effect on enantioselectivity of a Friedel-Crafts reaction
Keywords: طیف سنجی IR و رامان; Sulfonyl urea; Hydrogen-bonding catalysts; Conformational control; IR and Raman spectroscopy;
Effects of B2O3 content variation on the Bi ions in Bi2O3–B2O3–SiO2 glass structure
Keywords: طیف سنجی IR و رامان; Lead free; Bi2O3–B2O3–SiO2 glasses; Front side; IR and Raman spectroscopy; XPS
Crystal structure, vibrational and thermal behavior of Ba(NH4)[Co(CN)6]·4H2O: A new precursor for the synthesis of hexagonal BaCoO3
Keywords: طیف سنجی IR و رامان; Barium and ammonium hexacyanocobaltate(III) tetrahydrate; Structural single-crystal X-ray diffraction; IR and Raman spectroscopy; Powder X-ray diffraction; Thermal decomposition;
Electron-molecular vibration coupling in (DMtTTF)Br and (o-DMTTF)2[W6O19] salts studied by vibrational spectroscopy
Keywords: طیف سنجی IR و رامان; DMtTTF and o-DMTTF salts; IR and Raman spectroscopy; Electron-molecular vibration (EMV) coupling effect; Dimer model
Conformational analysis and vibrational study of daidzein by using FT-IR and FT-Raman spectroscopies and DFT calculations
Keywords: طیف سنجی IR و رامان; Daidzein; IR and Raman spectroscopy; NBO analysis; NLO; HOMO–LUMO; DFT
The IR and Raman spectra of polyaniline adsorbed on the glass surface; comparison of experimental, empirical force field, and quantum chemical results
Keywords: طیف سنجی IR و رامان; Polyaniline; IR and Raman spectroscopy; QM calculations; MM simulations;
Luminescence of erbium ions in tellurite glasses
Keywords: طیف سنجی IR و رامان; Tellurite glasses; Luminescence; Erbium and ytterbium ions; Material for fiber-optic cables; IR and Raman spectroscopy
Extended coupled cluster for Raman and infrared spectra of small molecules
Keywords: طیف سنجی IR و رامان; IR and Raman spectroscopy; Mixed derivatives; Extended coupled cluster;
Phase transitions and reorientational motions in [Al(OS(CH3)2)6](NO3)3 and its deuterated analog
Keywords: طیف سنجی IR و رامان; Aluminum complex; DMSO ligand; Phase transition; Orientationally disordered crystal; Adiabatic calorimetry; IR and Raman spectroscopy
Novel and unusual triterpene from Black Cohosh. Determination of structure of 9,10-seco-9,19-cyclolanostane xyloside (cimipodocarpaside) by NMR, IR and Raman spectroscopy and DFT calculations
Keywords: طیف سنجی IR و رامان; Actea racemosa; Triterpene glycosides; NMR spectroscopy; IR and Raman spectroscopy; PED analysis; DFT calculations
High-temperature thermal and X-ray diffraction studies, and room-temperature spectroscopic investigation of some inorganic pigments
Keywords: طیف سنجی IR و رامان; Apatite; Spinel; Polymorphic transition; Thermal expansion; IR and Raman spectroscopy; Diffuse reflectance spectra
Study of vibrational spectra and molecular structure of intermolecular hydrogen bonded 2-thiohydantoin using Density Functional Theory
Keywords: طیف سنجی IR و رامان; Hydrogen bonding; Density Functional Theory; IR and Raman spectroscopy; 2-Thiohydantoin; Vibrational assignments; Solid state NMR;
S-(−)-1-phenyl ethyl ammonium(1+) sulphate and S-(−)-1-phenyl ethyl ammonium(1+) hydrogen phosphate 2.5 hydrate, preparation and characterization of crystallographic, optical and dielectric properties
Keywords: طیف سنجی IR و رامان; Chiral amines – salts; Crystal structure; IR and Raman spectroscopy; Dielectric properties; Second harmonic generation
Thermodynamic modeling, structural and spectroscopic studies of the KNbWO6–KSbWO6–KTaWO6 system
Keywords: طیف سنجی IR و رامان; Thermodynamic modeling; Defect pyrochlore; IR and Raman spectroscopy; X-ray diffraction; Isomorphism; Mixing diagram
Full spectroscopic characterization of an hydrolytically stable and colored Ti(IV)-precursor in solution
Keywords: طیف سنجی IR و رامان; U.V.-Vis. spectroscopy; IR and Raman spectroscopy; NMR; 1H; 13C; 17O; COSY; ROESY; HSQC; HMBC; PACHA; Ti(IV) aryloxides; 2,6-bis(hydroxymethyl)-p-cresol; Hybrid organic-inorganic materials; PACHA modeling; Statistical thermodynamics;
Infrared, Raman and XPS spectroscopic studies of Bi2O3–B2O3–Ga2O3 glasses
Keywords: طیف سنجی IR و رامان; IR and Raman spectroscopy; XPS; Glass structure; Bismuthate glasses
Structural, optical and electrical characterization of porous silicon prepared on thin silicon epitaxial layer
Keywords: طیف سنجی IR و رامان; Porous Si; Silicon-on insulator; IR and Raman spectroscopy; SEM;
Spectroscopic and theoretical study on peramine and some pyrrolopyrazinone compounds
Keywords: طیف سنجی IR و رامان; Peramine; Antifeedants; DFT calculations; IR and Raman spectroscopy; NMR spectroscopy
Crystal structure, spectroscopy and thermodynamic properties of MIVWO6(MI – Li, Na)
Keywords: طیف سنجی IR و رامان; Brannerite; Heat capacity; Thermodynamic functions; IR and Raman spectroscopy; Absorbance; X-ray diffraction
FT-IR and FT-Raman spectroscopic studies of adsorption of isoniazid by montmorillonite and saponite
Keywords: طیف سنجی IR و رامان; Adsorption; Clay minerals; IR and Raman spectroscopy; Isoniazid; Montmorillonite; Saponite
Correlation between physical, optical and structural properties of sulfide glasses in the system Ge–Sb–S
Keywords: طیف سنجی IR و رامان; Germanium-based sulfide glass; IR and Raman spectroscopy; Linear refractive index
Electron paramagnetic resonance, optical absorption and IR spectroscopic studies of the sulphate mineral apjohnite
Keywords: طیف سنجی IR و رامان; Apjohnite; Pseudo-alum; Optical absorption spectrum; EPR; Near-infrared spectroscopy; IR and Raman spectroscopy
Optical properties of heterogeneous nanosystems based on montmorillonite clay mineral and 5CB nematic liquid crystal
Keywords: طیف سنجی IR و رامان; LC-clay nanocomposites; Interface interactions; Electrooptical properties; Montmorillonite; 5CB; IR and Raman spectroscopy;
Infrared and Raman studies of the phase transition in the organic conductor (TTM-TTP)I3
Keywords: طیف سنجی IR و رامان; Organic conductor; TTM-TTP charge transfer salt; IR and Raman spectroscopy; Phase transition;
Charge transfer salts containing a paramagnetic cyano-complex and iodine substituted organic donor involving -I(donor)···N(anion)-interactions
Keywords: طیف سنجی IR و رامان; Iodine substituted donor; Magnetic; IR and Raman spectroscopy; X-ray analysis; Ï-d Systems; Donneurs iodés; Magnétisme; Spectroscopie IR et Raman; Analyse RX; Systèmes Ï-d;