Keywords: طیف های مادون قرمز و رامان; Hygroscopic compound; Infrared and Raman spectra; Tautomers; Quantum chemical calculations; Modeling effect of wet environment
مقالات ISI طیف های مادون قرمز و رامان (ترجمه نشده)
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Keywords: طیف های مادون قرمز و رامان; Trihaloanilines; Infrared and Raman spectra; Density functional theory (DFT); Surface-enhanced Raman scattering (SERS);
Keywords: طیف های مادون قرمز و رامان; Bis(benzoxazole-2-ylthio)methane; Benzoxazole; Benzoxazoline; X-ray structure; Infrared and Raman spectra; Density functional theory (DFT)
Keywords: طیف های مادون قرمز و رامان; α-Pyron derivatives; Quantum chemical calculations; Optimized structure; Atomic net charges; Substituent effects; Infrared and Raman spectra
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; Conformations; DFT calculations; 1-Chloro-1-methyl-1-silacyclohexane;
Keywords: طیف های مادون قرمز و رامان; 7-Azaindole-3-carboxaldehyde; Crystal structure; Infrared and Raman spectra; Density functional theory
New mono- and dinuclear complexes of 7-azaindole-3-carboxaldehyde with palladium(II): crystal structure, IR and Raman spectra, DFT calculations and in vitro antiproliferative activity
Keywords: طیف های مادون قرمز و رامان; Palladium complexes; Crystal structure; Infrared and Raman spectra; Density functional theory; In vitro antiproliferative activity;
A novel coordination polymer of 7-azaindole-3-carboxylic acid with sodium ions: crystal and molecular structures, vibrational spectra and DFT calculations
Keywords: طیف های مادون قرمز و رامان; 7-Azaindole-3-carboxylic acid; Sodium complex; Crystal structure; Infrared and Raman spectra; Density functional theory;
Crystal structure, Hirshfeld and vibrational study at ambient temperature of propylammonium pentachlorobismuthate [n-C3H7NH3]2BiCl5 (III)
Keywords: طیف های مادون قرمز و رامان; Propylammonium; Pentachlorobismuthate; Crystal structure; Hirshfeld; Fingerprint plots; Infrared and Raman spectra;
Structure analysis and spectroscopic characterization of 2-Fluoro-3-Methylpyridine-5-Boronic Acid with experimental (FT-IR, Raman, NMR and XRD) techniques and quantum chemical calculations
Keywords: طیف های مادون قرمز و رامان; 2-Fluoro-3-Methylpyridine-5-Boronic Acid; NMR; Infrared and Raman spectra; Vibrational wavenumbers; DFT
Raman and infrared spectra, normal coordinate analysis and ab initio calculations of 4-Amino-2-chloropyrimidine-5-carbonitrile
Keywords: طیف های مادون قرمز و رامان; 4-Amino-2-chloropyrimidine-5-carbonitrile; Infrared and Raman spectra; Normal coordinate analysis; Vibrational analysis
Metal-organic frameworks in cadmium(II) complexes with 5-methoxyindole-2-carboxylic acid: structure, vibrational spectra and DFT calculations
Keywords: طیف های مادون قرمز و رامان; 5-Methoxyindole-2-carboxylic acid; Cadmium complex; Crystal structure; Infrared and Raman spectra; Density functional theory
An experimental and theoretical vibrational study of 3,3,6,6-tetramethyl-1,2,4,5-tetrathiane
Keywords: طیف های مادون قرمز و رامان; Tetramethyl tetrathiane; Infrared and Raman spectra; Force constants; Structure; DFT calculation;
Vibrational spectra, quantum chemical calculations and spectral assignments of 1,1-difluoro-1-silacyclohexane
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; DFT calculations; Vibrational assignments; 1,1-Difluoro-1-silacyclohexane
NMR, FT-IR, Raman and UV–Vis spectroscopic investigation and DFT study of 6-Bromo-3-Pyridinyl Boronic Acid
Keywords: طیف های مادون قرمز و رامان; 6-Bromo-3-Pyridinyl boronic acid; Infrared and Raman spectra; NMR spectra; Molecular structure; DFT
Infrared and Raman spectra, DFT-calculations and spectral assignments of 1,1,3,3,5,5-hexafluoro-1,3,5-trisilacyclohexane
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; DFT calculations; Vibrational assignments; Hexafluoro-trisilacyclohexane;
Reinvestigation of the crystal structure, vibrational spectroscopic studies and DFT calculations of 5-bromo-7-azaindole with dual N-Hâ
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N hydrogen bonds in dimers
Keywords: طیف های مادون قرمز و رامان; 5-Bromo-7-azaindole; Dual N-Hâ
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N hydrogen bonds; Infrared and Raman spectra; Multiple Fermi resonances; Density functional theory;
Quantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide
Keywords: طیف های مادون قرمز و رامان; Isonicotinic acid N-oxide; DFT; UV spectrum; Infrared and Raman spectra; HOMO–LUMO; Density of State
X-ray crystal structure, vibrational spectra and DFT calculations of 3-chloro-7-azaindole: A case of dual N–H⋯N hydrogen bonds in dimers
Keywords: طیف های مادون قرمز و رامان; 3-Chloro-7-azaindole; Crystal and molecular structure; Dual hydrogen bonds; Infrared and Raman spectra; Density functional theory
Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid
Keywords: طیف های مادون قرمز و رامان; 5-iodosalicylic acid; DFT; Infrared and Raman spectra; UV and NMR spectra; HOMO–LUMO and MEP; Density of state
Electron-phonon coupling in the superconducting single crystal Rb0.8Fe1.68Se2
Keywords: طیف های مادون قرمز و رامان; Pnictides and chalcogenides; Infrared and Raman spectra; Optical properties; Phonons;
First-principles investigation of the electronic and lattice vibrational properties of Mg2C
Keywords: طیف های مادون قرمز و رامان; Carbides; Infrared and Raman spectra; Density-functional calculation;
Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid
Keywords: طیف های مادون قرمز و رامان; 1H-indene-2-boronic acid; Infrared and Raman spectra; Molecular structure; DFT
Infrared and Raman spectra, DFT-calculations and spectral assignments of 1,3,5-trisilacyclohexane
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; DFT calculations; 1,3,5-Trisilacyclohexane; Harmonic calculations; Anharmonic calculations in a distorted molecule; Vibrational assignments
Structural and vibrational properties of ZnO nanoparticles synthesized by the chemical precipitation method
Keywords: طیف های مادون قرمز و رامان; ZnO; Nanoscale materials and structures: fabrication and characterization; Structure of nanocrystals and nanoparticle; X-ray diffraction and scattering; Infrared and Raman spectra
Structure-property relationships of Fe2O3 doped novel oxyfluorophosphate glasses
Keywords: طیف های مادون قرمز و رامان; Phosphate glasses; Density; Molar volume; Thermal stability; Infrared and Raman spectra;
Theoretical and experimental study of the vibrational spectra of sarkinite Mn2(AsO4)(OH) and adamite Zn2(AsO4)(OH)
Keywords: طیف های مادون قرمز و رامان; Sarkinite; Adamite; Infrared and Raman spectra; Theoretical spectra; Pseudopotential plane wave density functional theory approach;
Infrared and Raman spectra, conformations, quantum chemical calculations and spectral assignments of 1-methyl-1-silacyclohexane
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; Spectral assignments; Enthalpy difference; Conformations; DFT calculations; 1-Methyl-1-silacyclohexane
A comparative study of the infrared and Raman spectra of aniline and o-, m-, p-phenylenediamine isomers
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; Vibrational assignments; NH2 inversion; Aniline; o-, m- and p-Phenylenediamine isomers
X-ray, vibrational spectra and density functional studies on cynacure
Keywords: طیف های مادون قرمز و رامان; Cynacure; Aniline derivatives; X-ray structure; Infrared and Raman spectra; Density functional theory (DFT); Normal mode
Infrared and Raman spectra, DFT-calculations and spectral assignments of silacyclohexane
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; DFT-calculations; Vibrational assignments; Silacyclohexane
Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of 1-fluoro-1-silacyclohexane
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; Conformations; DFT calculations; 1-Fluoro-1-silacyclohexane
Vibrational spectra, conformations, quantum chemical calculations and spectral assignments of 1-chloro-1-silacyclohexane
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; Conformations; DFT calculations; 1-Chloro-1-silacyclohexane
Crystal structure and vibrational studies of butylenediammonium pentachlorobismuthate (III) hydrate [NH3(CH2)4NH3]BiCl5⋅H2O
Keywords: طیف های مادون قرمز و رامان; Halogenobismuthates (III) hydrate; X-ray diffraction; Crystal structure; Coupled DTA–TGA; Infrared and Raman spectra
Microwave and vibrational spectra, ab initio calculations, conformational stabilities and assignments of the fundamentals of the Cs conformer of n-butylsilane
Keywords: طیف های مادون قرمز و رامان; Conformational stability; n-Butylsilane; Ab initio calculations; Infrared and Raman spectra; Microwave
The infrared and Raman spectra, ab initio calculations and spectral assignments of cyclopropylmethyl dichlorosilane (c-C3H5)SiCl2CH3
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; Conformations; DFT calculations; Cyclopropylmethyl dichlorosilane
Vibrational spectra and structure of methyl-derivatives of imidazo[4,5-c]pyridine based on DFT quantum chemical calculations and XRD studies
Keywords: طیف های مادون قرمز و رامان; Imidazopyridine; Quantum chemical calculations; Crystal and molecular structure; Infrared and Raman spectra; N–H⋯N hydrogen bond
Infrared and Raman studies of α-(BEDT-TTF)2MHg(SCN)4 with M=NH4 and K at low temperature: Breaking of inversion symmetry due to charge-ordering fluctuation
Keywords: طیف های مادون قرمز و رامان; Charge-ordering fluctuation; Infrared and Raman spectra; α-(BEDT-TTF)2MHg(SCN)4; Breaking of inversion symmetry
Order-disorder type of charge-ordering phase transition in narrow-bandwidth compound, αâ²-(BEDT-TTF)2IBr2
Keywords: طیف های مادون قرمز و رامان; Organic conductors; Charge ordering; Order-disorder transition; Far-infrared spectrum; Infrared and Raman spectra;
Spectroscopic investigations and structural confirmation studies on thiourea
Keywords: طیف های مادون قرمز و رامان; Infrared and Raman spectra; Vibrational analysis; Force constants
Preparation, crystal structure and infrared spectroscopy of the new compound Rb4Be(SeO4)2(HSeO4)2·4H2O
Keywords: طیف های مادون قرمز و رامان; Rubidium beryllium hydrogen selenate tetrahydrate; Rb4Be(SeO4)2(HSeO4)2·4H2O; Crystal structure; Infrared and Raman spectra
Vibrational spectral analysis of structural modifications of Cr2O3 containing oxyfluoroborate glasses
Keywords: طیف های مادون قرمز و رامان; Borate glasses; Density; Oxygen packing density; Infrared and Raman spectra
Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of ethylmethyldichlorogermane
Keywords: طیف های مادون قرمز و رامان; Conformational stability; Infrared and Raman spectra; Ethylmethyldichlorogermane; DFT calculations
Conformational stability, structural parameters and vibrational assignment from variable temperature infrared spectra of xenon and krypton solutions and ab initio calculations of ethylisocyanate
Keywords: طیف های مادون قرمز و رامان; Conformational stability; Xenon and krypton solutions; Infrared and Raman spectra; r0 Structural parameters; Ab initio calculations; Ethylisocyanate
Molecular structure, conformational preferences and vibrational analysis of 2-hydroxystyrene: A computational and spectroscopic research
Keywords: طیف های مادون قرمز و رامان; 2-Hydroxystyrene; Molecular structure; Conformational dynamics; Topological analysis; Infrared and Raman spectra; Vibrational analysis;
FTIR, FT Raman and thermal studies of bisthiourea manganese chloride-An organo metallic crystal
Keywords: طیف های مادون قرمز و رامان; Bisthiourea manganese chloride; Infrared and Raman spectra; Optical transmission; Thermo gravimetric analysis;
DFT study of structural, electronic, and spectroscopic properties of D6d endohedral fullerenes: X@C24H12 (XÂ =Â Li+, Na+, K+)
Keywords: طیف های مادون قرمز و رامان; C24H12; Endohedral fullerene; Electronic structure; Infrared and Raman spectra; Stability; Density functional theory (DFT);
Vibrational spectroscopic study of 4-aminopyrimidine complexes
Keywords: طیف های مادون قرمز و رامان; Aminopyrimidine; Hofmann-type complexes; Infrared and Raman spectra; Tetracyanoplatinate; Tetracyanopalladate
Growth, spectral, optical and thermal characterization of new metallorganic crystal—Bisthiourea nickel chloride
Keywords: طیف های مادون قرمز و رامان; Bisthiourea nickel chloride; Infrared and Raman spectra; Optical transmission; Second harmonic generation; TGA/DTA
Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 2-Methylpyrazine
Keywords: طیف های مادون قرمز و رامان; Vibrational analysis; Infrared and Raman spectra; DFT calculation