Keywords: wavenumbers ارتعاشی; Thioester compound; Vibrational wavenumbers; NMR chemical shifts; Electronic properties; DFT/B3LYP computations; Thermodynamic analysis;
مقالات ISI wavenumbers ارتعاشی (ترجمه نشده)
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A comparative IR/Raman, X-ray and computational study of diethylzinc pyridine complexes
Keywords: wavenumbers ارتعاشی; Organozinc compounds; Zinc dialkyls; Vibrational wavenumbers; Quantum chemistry; Density functional theory
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: wavenumbers ارتعاشی; 2-Fluoro-3-Methylpyridine-5-Boronic Acid; NMR; Infrared and Raman spectra; Vibrational wavenumbers; DFT
FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods
Keywords: wavenumbers ارتعاشی; 5-Fluoroorotic acid; FT-Raman spectroscopy; FT-IR spectroscopy; Vibrational wavenumbers; Tautomerization; Thermodynamic parameters
The biomolecule of 5-bromocytosine: FT-IR and FT-Raman spectra and DFT calculations. Identification of the tautomers in the isolated state and simulation the spectra in the solid state
Keywords: wavenumbers ارتعاشی; 5-Bromocytosine; Tautomer; Scaling; IR; Raman; DFT; Vibrational wavenumbers; Geometry
Investigation of molecular structure, vibrational, electronic, NMR and NBO analysis of 5-chloro-1-methyl-4-nitro-1H-imidazole (CMNI) using ab initio HF and DFT calculations
Keywords: wavenumbers ارتعاشی; 5-Chloro-1-methyl-4-nitro-1H-imidazole; DFT; Vibrational wavenumbers; NLO; NBO;
DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid
Keywords: wavenumbers ارتعاشی; 2,4-Dimethoxyphenylboronic acid; IR and Raman spectra; Vibrational wavenumbers; DFT; (CP/MAS) NMR
Infrared and Raman spectroscopic and quantum chemical investigations of zinc halide complexes of 3-aminoquinoline
Keywords: wavenumbers ارتعاشی; Density functional analysis (DFT); 3-Aminoquinoline; Zinc halide complexes; Vibrational wavenumbers
Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives
Keywords: wavenumbers ارتعاشی; 5-Substituted uracil; IR and Raman spectra; Vibrational wavenumbers; Geometry
DFT, FT-Raman, FT-IR, liquid and solid state NMR studies of 2,6-dimethoxyphenylboronic acid
Keywords: wavenumbers ارتعاشی; 2,6-Dimethoxyphenylboronic acid; IR and Raman spectra; Vibrational wavenumbers; DFT; (CP/MAS) NMR
Simulation of a tetramer form of 5-iodouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations
Keywords: wavenumbers ارتعاشی; 5-Iodouracil; Infrared; Raman; DFT; Vibrational wavenumbers; Geometry optimization; Tetramer;
FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil
Keywords: wavenumbers ارتعاشی; 5-Iodouracil; IR and Raman spectra; DFT; Vibrational wavenumbers; Geometry optimization; Tautomer;
Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene. XI. Secondary periodicity
Keywords: wavenumbers ارتعاشی; Organoelement compounds; Vibrational wavenumbers; Interatomic distances; Force constants; Certain regularities;
Calculated spectroscopic properties for C12Hâ and HC11N, molecules of astrochemical interest
Keywords: wavenumbers ارتعاشی; Interstellar anions; Coupled cluster; Rotational and centrifugal distortion constants; Vibrational wavenumbers; Infrared intensities;
Density functional theory calculations of the internal rotations and vibrational spectra of 2-, 3- and 4-formyl pyridine
Keywords: wavenumbers ارتعاشی; Density functional method; Vibrational wavenumbers; Infrared spectra; Formyl pyridine; Pyridine carboxaldehydes
Comparative vibrational spectroscopic study of 1,3-diacetylbenzene and 2,6-diacetylpyridine aided with density functional calculation
Keywords: wavenumbers ارتعاشی; Vibrational wavenumbers; IR and Raman spectra; DFT and RHF calculations;
FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil
Keywords: wavenumbers ارتعاشی; 5-Aminouracil; IR and Raman spectra; DFT; Vibrational wavenumbers; Geometry optimization; Tautomers; Dimer;
Electronic and vibrational spectra of diphenylmethane
Keywords: wavenumbers ارتعاشی; Electronic spectra; Vibrational wavenumbers; Normal modes; Raman profiles; Molecular structure;