Keywords: تخصیص ارتعاشی; 1,3-Dimethyl-2-imidazolidinone (DMI); Conformational analysis; Vibrational assignment; Ionization energy and quantum mechanical calculations;
مقالات ISI تخصیص ارتعاشی (ترجمه نشده)
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Keywords: تخصیص ارتعاشی; Raman hyperspectral imaging; Maize seeds; Chemical compositions; Vibrational assignment; Spatial distribution;
Keywords: تخصیص ارتعاشی; Aluminum trifluoroacetylacetonate; DFT; Molecular structure; Vibrational assignment;
Keywords: تخصیص ارتعاشی; Flavone; Flavonol; Vibrational assignment; Infrared spectrum; Raman spectrum; B3LYP/6-31Â +Â G(d,p) level of theory;
Keywords: تخصیص ارتعاشی; Vibrational assignment; Fluorescence; FT-Raman; Near-infrared excitation
Keywords: تخصیص ارتعاشی; Density functional theory (DFT); Phase extraction; Silver nanowires; Surface-enhanced Raman spectroscopy; Thiram; Vibrational assignment;
Keywords: تخصیص ارتعاشی; Bis-tetrapropyl-ammonium hexachloro-dizincate; Vibrational assignment; DFT/B3LYP calculations
Keywords: تخصیص ارتعاشی; CO2 absorption; Peak fitting; Quantitative analysis; Raman spectroscopy; Speciation; Solubility; Vibrational assignment;
Keywords: تخصیص ارتعاشی; Pregnane; X-ray crystallography; Conformation; Vibrational assignment; MEP; NLO;
Keywords: تخصیص ارتعاشی; Conformational stability; Fluoroacetyl chloride; Vibrational assignment; Xenon solutions
Keywords: تخصیص ارتعاشی; Conformational stability; Isocyanide; Vibrational assignment; Five membered rings; Xenon solutions; Molecular Structure;
A combined experimental and density functional theory investigation of the hydrogen bonding of 2-cyclohexen-1-one and 3-methyl- 2-cyclohexen-1-one in solvents
Keywords: تخصیص ارتعاشی; Hydrogen bonding; Solvent effect; 2-Cyclohexen-1-one; Vibrational assignment; Electronic transition; DFT calculation;
Spectroscopic investigations and molecular docking analysis of ML115: A potential molecular probe of the signal transducer and activator of transcription
Keywords: تخصیص ارتعاشی; Isoxazoles carboxamide; X-ray diffraction; IR; DFT; Vibrational assignment;
Molecular structure, spectroscopic studies, and copperoxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach
Keywords: تخصیص ارتعاشی; Copper (II) α-methylacetylacetonate; Copper (II) α-ethylacetylacetonate; NBO; AIM; Vibrational assignment;
Absolute IR vibrational band intensities of hexafluoroacetone: Comparison of experiment and anharmonic ab initio calculation using the second-order operator canonical Van Vleck perturbation theory
Keywords: تخصیص ارتعاشی; Anharmonic infrared intensities; Dipole moment surface; Second-order Møller-Plesset electronic perturbation theory; Vibrational assignment; Fermi resonance;
Crystal structures, vibrational spectra and DFT calculations of five halogeno-derivatives of 7-azaindole (3Br7AI, 4Br7AI, 4Cl7AI, 3Br4Cl7AI and 5Br3Cl7AI): a comparative study
Keywords: تخصیص ارتعاشی; 7-Azaindole; Crystal structure; Raman and infrared spectra; Vibrational assignment; DFT calculations;
Raman hyperspectral image analysis of benzoyl peroxide additive
Keywords: تخصیص ارتعاشی; Benzoyl peroxide; Raman spectra; Wavelet denoising; Vibrational assignment; Image analysis;
Conformational stability, spectral analysis (infrared, Raman and NMR) and DFT calculations of 2-Amino-5-(ethylthio)-1,3,4-thiadiazole
Keywords: تخصیص ارتعاشی; 2-Amino-5-(ethylthio)-1,3,4-thiadiazole; DFT calculations; Infrared; Raman and NMR spectra; Vibrational assignment;
Vibrational spectra, normal coordinate analysis, and conformation of bis(ɑ-cyanoacetylacetonato)Cu(II)
Keywords: تخصیص ارتعاشی; Copper (II) α-cyanoacetylacetonate; Conformation analysis; NBO; AIM; Vibrational assignment; Normal coordinate analysis
Comparative computational analysis of electronic structure, MEP surface and vibrational assignments of a nematic liquid crystal: 4-n-methyl-4´-cyanobiphenyl
Keywords: تخصیص ارتعاشی; Liquid crystal; GAMESS; MEP; HOMO; LUMO; Vibrational assignment;
Vibrational spectra of α-bromo and α-chloro derivatives of tris(acetylacetonato)chromium(III)
Keywords: تخصیص ارتعاشی; Tris(α-bromo-acetylacetonato)chromium(III); Tris(α-chloro-acetylacetonato)chromium(III); Vibrational assignment; Density functional theory; NBO;
Infrared, Raman and NMR spectral analysis, vibrational assignments, normal coordinate analysis, and quantum mechanical calculations of 2-Amino-5-ethyl-1,3,4-thiadiazole
Keywords: تخصیص ارتعاشی; 2-Amino-5-ethyl-1,3,4-thiadiazole; Infrared; Raman and NMR spectra; Vibrational assignment; Quantum mechanical calculations;
Molecular structure, vibrational, UV, NMR, HOMO-LUMO, MEP, NLO, NBO analysis of 3,5 di tert butyl 4 hydroxy benzoic acid
Keywords: تخصیص ارتعاشی; Vibrational assignment; NMR; NLO; UV; MEP; NBO
Vibrational assignment and vibronic interaction for NO3 in the ground electronic state
Keywords: تخصیص ارتعاشی; Vibrational assignment; Vibronic interaction; Nitrate radical; High-resolution infrared spectroscopy; Vibration-rotation interaction;
Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II)
Keywords: تخصیص ارتعاشی; Bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II); DFT; FT-IR spectrum; Vibrational assignment; Raman spectrum;
New structural motif of hydrogensquarate anions in the presence of dl-Serinium cation. Spectral and structural elucidation
Keywords: تخصیص ارتعاشی; DL-Serine hydrogensquarate; Crystal structure; Solid-state IR and Raman spectroscopy; Vibrational assignment; DFT calculations;
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: تخصیص ارتعاشی; Azo compounds; Bromophenyl; X-ray structure determination; Vibrational assignment; Density functional method
Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of l-ornithine–l-aspartate
Keywords: تخصیص ارتعاشی; l-Ornithine–l-Aspartate; X-ray powder diffraction; Infrared; Vibrational assignment; NBO; DFT
Intramolecular hydrogen bonding in N-salicylideneaniline: FT-IR spectrum and quantum chemical calculations
Keywords: تخصیص ارتعاشی; N-salicylideneaniline (SAn); Intramolecular hydrogen bonding; Vibrational assignment; FT-IR spectra; DFT calculations; CPCM;
Conformational stability, r0 structural parameters, vibrational assignments and ab initio calculations of ethyldichlorophosphine
Keywords: تخصیص ارتعاشی; Conformational stability; r0 Structural parameters; Vibrational assignment; Ab initio calculations; Ethyldichlorophosphine
Raman, infrared and NMR spectral analysis, normal coordinate analysis and theoretical calculations of 5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione and its thiol tautomer
Keywords: تخصیص ارتعاشی; Raman; Infrared; Vibrational assignment; Internal rotation barrier; MP2 and DFT calculations
r0 Structural parameters, conformational, vibrational studies and ab initio calculations of cyanocyclopentane
Keywords: تخصیص ارتعاشی; Conformational stability; Cyanocyclopentane; Vibrational assignment; Five membered rings; Xenon solutions; Molecular structure
FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine)
Keywords: تخصیص ارتعاشی; Infrared spectrum; Raman spectrum; Ab initio; Density function theory; Vibrational assignment
Detailed structural study of β-artemether: Density functional theory (DFT) calculations of Infrared, Raman spectroscopy, and vibrational circular dichroism
Keywords: تخصیص ارتعاشی; Artemether; Vibrational assignment; Vibrational circular dichroism; Density functional theory;
Molecular spectrum of lanthanide complexes with 2,3-dichlorobenzoic acid and 2,2-bipyridine
Keywords: تخصیص ارتعاشی; Lanthanide complexes; FT-IR; FT-Raman; Vibrational assignment; Second derivative
Crystal structure, vibrational and optical properties of N-(3-ammoniumpropyl)-1,3 diammoniumpropane hexabromobismuthate monohydrate: [C6H20N3]BiBr6 H2O
Keywords: تخصیص ارتعاشی; Organic–inorganic hybrids; Crystal structure; Vibrational assignment; Photoluminescence; Absorption
Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study
Keywords: تخصیص ارتعاشی; Trinuclear oxo-centered; Vibrational assignment; Density functional theory; NBO; AIM
Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane
Keywords: تخصیص ارتعاشی; β-Diketonate complex; Bis(dibenzoylmethanate) copper (II); NBO; Molecular structure; Vibrational assignment; Density functional theory
Experimental and theoretical studies of (FTIR, FT-NMR, UV–Visible, X-ray and DFT) 2-(4-Allyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(3-methyl-3-phenyl-cyclobutyl)-ethanone
Keywords: تخصیص ارتعاشی; Pyridin; Triazole; Single crystal; Density Functional Theory; Vibrational assignment
FT-IR, FT-Raman, UV, NMR spectra, molecular structure, ESP, NBO and HOMO-LUMO investigation of 2-methylpyridine 1-oxide: A combined experimental and DFT study
Keywords: تخصیص ارتعاشی; 2-Methylpyridine 1-oxide; Vibrational assignment; UV; NMR; NBO; DFT;
FTIR spectra and density functional theory P.E.D. assignments of oxiranes in Ar matrix at 12 K
Keywords: تخصیص ارتعاشی; FTIR spectra of oxiranes in argon matrix; DFT calculations; Vibrational assignment; P.E.D. analysis
Structure and vibrational assignment of bis(benzoylacetonato)copper(II)
Keywords: تخصیص ارتعاشی; Vibrational assignment; DFT calculation; Copper(II) benzoylacetonate complex; FT-Raman spectrum; FT-IR spectrum
Intramolecular hydrogen bonding and vibrational assignment of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione
Keywords: تخصیص ارتعاشی; Pivaloyltrifluoroacetone; Vibrational assignment; Intramolecular hydrogen bond; Density functional theory; FT-IR spectroscopy; FT-Raman spectroscopy
Study on molecular structure, spectroscopic investigation (IR, Raman and NMR), vibrational assignments and HOMO–LUMO analysis of L-sodium folinate using DFT: A combined experimental and quantum chemical approach
Keywords: تخصیص ارتعاشی; L-Sodium folinate; IR; Raman; NMR; Vibrational assignment; DFT
IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-aminouracil
Keywords: تخصیص ارتعاشی; Infrared spectrum; Raman spectrum; Ab intio; Density function theory; Vibrational assignment
FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-halogenated uracils (5-X-uracils; XÂ =Â F, Cl, Br, I)
Keywords: تخصیص ارتعاشی; Infrared spectrum; Raman spectrum; Ab initio; Density functional theory; Geometry optimization; Atomic polar tensor; Vibrational assignment;
Observed bands in Raman and infrared spectra of 1,3-dioxolane and their assignments
Keywords: تخصیص ارتعاشی; Dioxolane; Dioxolane/argon solid film; Vibrational assignment; Raman; Infrared; Crystal; Pseudorotation
Synthesis, characterization, crystal structure and theoretical approach of (E)-2-[(3-carboxylphenylimino)methylene]phenoxyacetic acid
Keywords: تخصیص ارتعاشی; Schiff bases; Crystal structure; Fluorescence property; Electrochemical property; Vibrational assignment; DFT calculations
Vibrational assignment and crystal structure of 3-amino-1-phenyl-2-buten-1-one
Keywords: تخصیص ارتعاشی; 3-Amino-1-phenyl-2-buten-1-one (APBO); FT-IR spectroscopy; FT-Raman spectroscopy; Vibrational assignment; Density functional theory; X-ray diffraction;
Structure, vibrational assignment, and NMR spectroscopy of 1,2-bis (dichloroacetyl) cyclopentadiene
Keywords: تخصیص ارتعاشی; 1,2-Bis (dichloroacetyl) cyclopentadiene; Intramolecular hydrogen bond; Very strong hydrogen bond; Density functional Theory; NMR; Vibrational assignment