Keywords: پراش الکترونی گاز; 1-Dimethylamino-1-silacyclohexane; Synthesis; Gas electron diffraction; Quantum chemical calculations; Raman spectroscopy; Potential energy surface;
مقالات ISI پراش الکترونی گاز (ترجمه نشده)
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Keywords: پراش الکترونی گاز; Thiobenzamide; Equilibrium molecular structure; rh1 structure; Gas electron diffraction; Quantum chemical calculations;
Keywords: پراش الکترونی گاز; Tryptamine; Molecular equilibrium structure; Gas electron diffraction; Standard enthalpy of formation;
Keywords: پراش الکترونی گاز; Pyrazinamide; Gas electron diffraction; Regularization; Amount of information; Heuristic criterion; Quantum chemistry; 00-01; 99-00;
1-Methoxy-1-silacyclohexane: Synthesis, molecular structure and conformational behavior by gas electron diffraction, Raman spectroscopy and quantum chemical calculations
Keywords: پراش الکترونی گاز; 1-Methoxy-1-silacyclohexane; Molecular structure; Conformational analysis; Gas electron diffraction; Raman spectroscopy; Quantum chemical calculations;
Tautomeric and conformational properties of dipivaloylmethane
Keywords: پراش الکترونی گاز; Dipivaloylmethane; Gas phase structure; Tautomeric and conformational properties; Gas electron diffraction; Quantum chemical calculations;
Structure and conformational behavior of N-phenylpiperidine studied by gas-phase electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی گاز; Phenylpiperidine; Gas electron diffraction; Quantum chemical calculations; Hyperconjugation; Conformational analysis; Phenylheterocyclohexanes;
Solid- and gas-phase structures and spectroscopic and chemical properties of tris(pentafluorosulfanyl)amine, N(SF5)3, and bis(pentafluorosufanyl)aminyl radical, N(SF5)2
Keywords: پراش الکترونی گاز; Gas electron diffraction; Single crystal X-ray diffraction; Stability; Vibrational spectroscopy; Quantum chemical calculations;
Conformational properties of 1-cyano-1-silacyclohexane, C5H10SiHCN: Gas electron diffraction, low-temperature NMR and quantum chemical calculations
Keywords: پراش الکترونی گاز; Silacyclohexane; Molecular structure; Gas electron diffraction; Dynamic NMR spectroscopy; Quantum chemical calculations; Conformational analysis;
Gas and crystal structures of CCl2FSCN
Keywords: پراش الکترونی گاز; Dichlorofluoromethyl thiocyanate; Gas electron diffraction; X-ray diffraction;
Molecular structures and intramolecular dynamics of pentahalides
Keywords: پراش الکترونی گاز; Pentahalides; Fluxional molecules; Jahn-Teller effect; Pseudo-Jahn-Teller effect; gas electron diffraction; Spectroscopy; Quantum chemistry; Intramolecular dynamics; Structural instability;
Molecular structure and conformation of 1,3,5-tris(trifluoromethyl)-benzene as studied by gas-phase electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی گاز; 1,3,5-Tris(trifluoromethyl)benzene; Molecular structure; Gas electron diffraction; Quantum chemical calculations
Interrelation of nonequivalent CC bonds of naphthalene frame and spatial orientation of substituents: Beta-naphthalene sulfonyl fluoride and beta-naphthalene sulfonyl chloride
Keywords: پراش الکترونی گاز; Beta-naphthalene sulfonyl halide; Molecular structure; Conformational properties; Internal rotation; Enantiomers; Gas electron diffraction
Molecular structure and conformational preferences of gaseous 1-iodo-1-silacyclohexane
Keywords: پراش الکترونی گاز; Silacyclohexane; Molecular structure; Gas electron diffraction; NBO analysis; Conformational analysis;
A study of the structure and conformation of 1,1-dicyclopropylethene by gas electron diffraction and ab initio calculations
Keywords: پراش الکترونی گاز; Molecular structure; Conformation; 1,1-Dicyclopropylethene; Gas electron diffraction; Ab initio calculations
Molecular structures of 3d metal complexes with various Schiff bases studied by gas-phase electron diffraction and quantum-chemical calculations
Keywords: پراش الکترونی گاز; 3d Metal complexes; Schiff bases; Molecular structure; Gas electron diffraction; Quantum chemical calculations
Composition of overheated vapors and molecular structure of monomeric tris-hexafluoroacetylacetonates of lanthanum, neodymium and samarium
Keywords: پراش الکترونی گاز; Molecular structure; Vapor composition; Tris-hexaflouroacetylacetonates; Lanthanides; Gas electron diffraction;
Reinvestigation of the gas-phase structure of tris(trifluoromethyl)arsine
Keywords: پراش الکترونی گاز; Trifluoromethyl; Arsine; Gas electron diffraction; Ab-initio calculations;
Octamethylporphyrin copper, C28H28N4Cu – A first experimental structure determination of porphyrins in gas phase
Keywords: پراش الکترونی گاز; Octamethylporphyrin copper; Gas electron diffraction; Mass spectrometry; Quantum chemical calculations; Molecular structure
Molecular structure and conformational preferences of methylthiodichlorophosphite, Cl2PSCH3, as studied by gas electron diffraction and quantum-chemical calculations
Keywords: پراش الکترونی گاز; Phosphites; Molecular structure; Gas electron diffraction; Anomeric effect; NBO analysis;
The structure and conformations of piracetam (2-oxo-1-pyrrolidineacetamide): Gas-phase electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی گاز; Piracetam; 2-Oxo-1-pyrrolidineacetamide; FTIR spectroscopy; Gas electron diffraction
Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates
Keywords: پراش الکترونی گاز; Gas electron diffraction; ab initio calculations; DFT calculations; Internal barrier to rotation; Fourier-type expansion; Natural bond orbital analysis
The molecular structure of TbI3, DyI3, HoI3 and ErI3 as determined by synchronous gas-phase electron diffraction and mass spectrometric experiment assisted by quantum chemical calculations
Keywords: پراش الکترونی گاز; Lanthanide triiodides; Gas electron diffraction; Mass spectrometry; Quantum chemical calculations; Nuclear dynamics;
Molecular structures of vinylarsine, vinyldichloroarsine and arsine studied by gas-phase electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی گاز; Gas electron diffraction; Arsines; Computational chemistry; Conformational analysis
Conformational properties of 1-fluoro-1-methyl-silacyclohexane and 1-methyl-1-trifluoromethyl-1-silacyclohexane: Gas electron diffraction, low-temperature NMR, temperature-dependent Raman spectroscopy, and quantum chemical calculations
Keywords: پراش الکترونی گاز; Conformational analysis; Gas electron diffraction; Low-temperature NMR; Temperature-dependent Raman spectroscopy; Quantum chemical calculations; Substituent effects
Additivity of ring geometry distortion effects in unsaturated five-membered heterocyclic rings
Keywords: پراش الکترونی گاز; Gas electron diffraction; Ab initio calculations; Ring distortion; Unsaturated five-membered heterocycles; Additivity;
The molecular structures, conformations and force fields of bis(chloroimino)butanedinitrile as studied by gas-phase electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی گاز; Bis(chloroimino)butanedinitrile; Gas electron diffraction; Structure; Conformations; Large amplitude motion; Quantum chemical calculations;
Molecular structures, conformations, force fields and large amplitude motion of cis-3-chloro-2-propen-1-ol as studied by quantum chemical calculations and gas electron diffraction augmented with quantum chemical calculations on 2-propen-1-ol
Keywords: پراش الکترونی گاز; cis-3-Chloro-2-propen-1-ol; Gas electron diffraction; Conformations; Large amplitude motion; Quantum chemical calculations; 2-Propen-1-ol;
Molecular structure of trans-cinnamaldehyde as determined by gas electron diffraction aided by DFT calculations
Keywords: پراش الکترونی گاز; trans-Cinnamaldehyde; Molecular structure; Conformation; Gas electron diffraction; DFT calculations
Structure and conformation of (trifluoromethyl)thiobenzene, C6H5SCF3: Gas electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی گاز; (Trifluoromethyl)thiobenzene; Gas electron diffraction; Quantum chemical calculations; Conformation
Benzene; high level quantum chemical calculations, gas electron diffraction pattern recorded on Fuji imaging plates and a method to explore systematic discrepancies which was used to determine an improved sector correction
Keywords: پراش الکترونی گاز; Benzene; Gas electron diffraction; Quantum chemical calculations; Fuji imaging plates
Steric and electronic effects on Si-Ge bond lengths: An experimental and theoretical structural study of Me2Ge(SiCl3)2 and Me3GeSiCl3
Keywords: پراش الکترونی گاز; Silicon compounds; Germanium compounds; Gas electron diffraction; Theoretical methods; Structure determination; Electronic effects; Molecular structure; Electron diffraction;
The initial processing of the gas electron diffraction data: New method for simultaneous determination of the sector function and electron wavelength from gas standard data
Keywords: پراش الکترونی گاز; Gas-phase electron diffraction; Gas electron diffraction; Initial processing; Sector function; Electron wavelength; Gas standard;
Molecular structure of cotinine studied by gas electron diffraction combined with theoretical calculations
Keywords: پراش الکترونی گاز; Cotinine; Gas electron diffraction; Molecular structure; Theoretical calculations; Nicotinic activity
Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)NS(O)F2
Keywords: پراش الکترونی گاز; ((Fluoroformyl)imido)sulfuryl difluoride; Gas phase structure; Conformational properties; Gas electron diffraction; Quantum chemical calculations;
Molecular structure of caffeine as determined by gas electron diffraction aided by theoretical calculations
Keywords: پراش الکترونی گاز; Caffeine; Molecular structure; Gas electron diffraction; MP2 calculations; DFT calculations
Structural determination of vanillin, isovanillin and ethylvanillin by means of gas electron diffraction and theoretical calculations
Keywords: پراش الکترونی گاز; Vanillin; Isovanillin; Ethylvanillin; Molecular structure; Gas electron diffraction; MP2 calculations; DFT calculations
Molecular structure and nicotinic activity of arecoline. A gas electron diffraction study combined with theoretical calculations
Keywords: پراش الکترونی گاز; Arecoline; Molecular structure; Nicotinic activity; Gas electron diffraction; Theoretical calculations;
1,2-Dibromoethyl-trichlorosilane (CH2BrCHBrSiCl3): conformational structure and vibrational properties by gas-phase electron diffraction, infrared and Raman spectroscopy, and ab initio molecular orbital and density functional theory calculations
Keywords: پراش الکترونی گاز; Dihaloethylsilane; Gas electron diffraction; Scaled force field; Vibrational spectroscopy; Conformational entropy;