Keywords: پراش الکترونی فاز گاز; Indole-2,3-dione; Isatin; Molecular structure; Gas-phase electron diffraction; Aromaticity; Induced current density; NBO; NICS; HOMA; ACID; ICSS; JXDYKVIHCLTXOP-UHFFFAOYSA-N;
مقالات ISI پراش الکترونی فاز گاز (ترجمه نشده)
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Keywords: پراش الکترونی فاز گاز; Gas-phase electron diffraction; Molecular structure; Wavelength calibration;
The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی فاز گاز; 4-methylpyridine-N-oxide; Gas-phase electron diffraction; Quantum chemical calculations; Molecular structure; NBO analysis;
The molecular structure of 5-X-isatines where (XÂ =Â F, Cl, and Br) determined by gas-phase electron diffraction with theoretical calculations
Keywords: پراش الکترونی فاز گاز; Molecular structure; Gas-phase electron diffraction; Aromaticity; Induced current density; Condensed Fukui functions; Reactivity; NBO; NICS; HOMA; ACID; ICSS;
Cyanocyclohexane: Axial-to-equatorial “seesaw” parity in gas and condensed phases
Keywords: پراش الکترونی فاز گاز; Cyanocyclohexane; Gas-phase electron diffraction; Dynamic NMR; Quantum chemical calculations; Equatorial-to-axial equilibrium; Molecular structure;
Molecule 1,5-C10H6(SO2Cl)2 as prototype of conformational properties of naphthalene sulfonyl derivatives
Keywords: پراش الکترونی فاز گاز; 1,5-Naphthalenedisulfonylchloride; Molecular structure; Gas-phase electron diffraction; Mass spectrometry; Quantum chemical calculations; Conformational properties; Transition barriers;
The molecular structure of tris(dipivaloylmethanato) thulium: Gas-phase electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی فاز گاز; Lanthanide dipivaloylmethanato; Gas-phase electron diffraction; Quantum chemical calculations; Molecular structure; Internal rotation; NBO analysis; QTAIM;
Molecular structure and conformational behavior of 1-methyl-1-phenylsilacyclohexane studied by gas electron diffraction, IR spectroscopy and quantum chemical calculations
Keywords: پراش الکترونی فاز گاز; 1-Methyl-1-phenyl-silacyclohexane; Molecular structure; Conformational analysis; Gas-phase electron diffraction; Quantum chemical calculations; IR spectroscopy;
Intramolecular inversions, structure and conformational behavior of gaseous and liquid N-cyanopiperidine. Comparison with other 1-cyanoheterocyclohexanes
Keywords: پراش الکترونی فاز گاز; N-Cyanopiperidine; Conformational analysis; Gas-phase electron diffraction; IR spectra; Quantum chemical calculation;
Orbital interaction between electron lone pair and carbonyl group in N-trifluoroacetylpiperidine and N-piperidine amides: Planar and non-planar nitrogen bond configurations
Keywords: پراش الکترونی فاز گاز; N-trifluoroacetylpiperidine; 1-Piperidinecarboxamide; 1,1â²-Carbonyldipiperidine; Molecular structure; Intermediate conformer; Gas-phase electron diffraction; Quantum chemical calculations;
Molecular structure and conformational analysis of 3-methyl-3-phenyl-3-silatetrahydropyran. Gas-phase electron diffraction, low temperature NMR and quantum chemical calculations
Keywords: پراش الکترونی فاز گاز; 3-Silatetrahydropyrans; Conformational analysis; Low temperature NMR spectroscopy; Gas-phase electron diffraction; Quantum chemical calculations;
Conformation analysis of copper(II) etioporphyrin-II by combined gas electron diffraction/mass-spectrometry methods and DFT calculations
Keywords: پراش الکترونی فاز گاز; MQCPMEGLZXGXKA-UHFFFAOYSA-N; Gas-phase electron diffraction; Quantum chemical calculations; Mass spectrometry; Porphyrin metal complexes; Conformational analysis;
Do enantiomers of benzenesulfonic acid exist? Electron diffraction and quantum chemical study of molecular structure of benzenesulfonic acid
Keywords: پراش الکترونی فاز گاز; Benzenesulfonic acid; Geometric structure; Conformational properties; Vibrational frequencies; Gas-phase electron diffraction; Quantum chemistry;
Molecular structures of tetrabromothiophene and -selenophene as determined by gas-phase electron diffraction and high-level quantum chemical calculations
Keywords: پراش الکترونی فاز گاز; Tetrabromothiophene; Tetrabromoselenophene; Molecular structure; Gas-phase electron diffraction; Quantum chemical calculation
Determination of molecular structure of succinic acid in a very complex conformational landscape: Gas-phase electron diffraction (GED) and ab initio studies
Keywords: پراش الکترونی فاز گاز; Succinic acid; Gas-phase electron diffraction; Quantum-chemical calculations; Equilibrium and thermal-average structural parameters; Conformational composition; Anharmonic vibrational corrections to experimental bond lengths
3D visualization of molecular structures in the MOGADOC database
Keywords: پراش الکترونی فاز گاز; MOGADOC database; Molecular structures; 3D structure visualization; Gas-phase electron diffraction; Microwave spectroscopy
Equilibrium structure of maleic anhydride from gas-phase electron diffraction (GED) and quantum-chemical studies
Keywords: پراش الکترونی فاز گاز; Maleic anhydride; Thermal-average and equilibrium molecular structure; Gas-phase electron diffraction; Anharmonic corrections to experimental bond lengths and rotational constants; Quantum-chemical calculations of structure and force field;
Molecular structure of 1,3-dimethoxybenzene as studied by gas-phase electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی فاز گاز; 1,3-Dimethoxybenzene; Gas-phase electron diffraction; Molecular structure; Conformation; Quantum chemical calculations;
Molecular structure of (E)-benzaldehyde oxime from gas-phase electron diffraction, quantum-chemical calculations and microwave spectroscopy
Keywords: پراش الکترونی فاز گاز; Molecular conformation; Gas-phase electron diffraction; Benzaldehyde oxime; Ab initio calculation; Rotational spectroscopy;
An alternative gas-phase electron diffraction and quantum chemical study of nitroethane
Keywords: پراش الکترونی فاز گاز; Nitroethane; Gas-phase electron diffraction; Quantum chemical calculations; Molecular structure; Internal rotation;
Molecular structure and conformations of 2-nitrobenzenesulfonyl fluoride: Gas-phase electron diffraction and quantum chemical calculations study
Keywords: پراش الکترونی فاز گاز; 2-Nitrobenzenesulfonyl fluoride; Geometric structure; Conformer; Gas-phase electron diffraction; Mass-spectrometry; Quantum chemical calculations
Molecular structure of N,Nâ²-o-phenylene-bis(salicylideneaminato)zinc(II), Zn(saloph), according to gas-phase electron diffraction and quantum-chemical calculations
Keywords: پراش الکترونی فاز گاز; Zinc (II) complexes; Schiff bases; Gas-phase electron diffraction;
Equilibrium structure and relative stability of glyceraldehyde conformers: Gas-phase electron diffraction (GED) and quantum-chemical studies
Keywords: پراش الکترونی فاز گاز; Glyceraldehyde conformers; Gas-phase electron diffraction; Molecular structure; Five-dimensional potential energy surface; Ab initio calculations
Experimental and theoretical studies of the vibrations and structure of 2,2,2-trifluoroethyl trifluoroacetate, CF3CO2CH2CF3
Keywords: پراش الکترونی فاز گاز; 2,2,2-Trifluoroethyl trifluoroacetate; Gas-phase electron diffraction; Ab initio calculations; DFT calculations; Internal barrier to rotation; Infrared and Raman spectroscopy;
Molecular structures of 2-methoxyphenol and 1,2-dimethoxybenzene as studied by gas-phase electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی فاز گاز; 2-Methoxyphenol; 1,2-Dimethoxybenzene; Gas-phase electron diffraction; Molecular structure; Conformation; Quantum chemical calculations
Structure and conformation of thioanisole: Gas electron diffraction and contradicting quantum chemical calculations
Keywords: پراش الکترونی فاز گاز; Thioanisole; Molecular structure; Conformational properties; Gas-phase electron diffraction; Quantum chemical calculations
The structure of tricyclo[3.3.2.02.8]decane (hexahydrobullvalene) – A gas-phase electron diffraction (GED) study
Keywords: پراش الکترونی فاز گاز; Gas-phase electron diffraction; Quantum chemical calculations; Cage hydrocarbons; Cyclopropanes; Bonding properties
Molecular structure and conformation of phenylacetyl chloride as obtained by gas-phase electron diffraction and theoretical calculations
Keywords: پراش الکترونی فاز گاز; Structure; Gas-phase electron diffraction; Theoretical calculations; Phenylacetyl chloride;
The molecular structure of [In(P3C2Bu2t)] using gas-phase electron diffraction and ab initio and DFT calculations
Keywords: پراش الکترونی فاز گاز; Phosphaorganometallic complexes; Monovalent indium; Gas-phase electron diffraction; Quantum chemical calculations; Small-core pseudopotential;
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 فاز گاز; Gas-phase electron diffraction; Gas electron diffraction; Initial processing; Sector function; Electron wavelength; Gas standard;
The initial processing of the gas electron diffraction data: An improved method for obtaining intensity curves from diffraction patterns
Keywords: پراش الکترونی فاز گاز; Gas-phase electron diffraction; Initial processing; Benzene
Molecular structure, conformation, potential to internal rotation, and ideal gas thermodynamic properties of 3-fluoroanisole and 3,5-difluoroanisole as studied by gas-phase electron diffraction and quantum chemical calculations
Keywords: پراش الکترونی فاز گاز; Fluorinated anisoles; Gas-phase electron diffraction; Molecular structure; Quantum chemical calculations; Thermodynamic properties
Intramolecular forces: the molecular structure and conformation of 2-cyclopropylpyridine and 4-cyclopropylpyridine
Keywords: پراش الکترونی فاز گاز; Gas-phase electron diffraction; Quantum-chemical calculations; Conformation; Cyclopropyl groups; Intramolecular interactions;
The molecular structure of ScI3 and Sc2I6 determined by gas-phase electron diffraction and theoretical studies
Keywords: پراش الکترونی فاز گاز; Scandium triiodide; Scandium triiodide dimer; Molecular structure; Gas-phase electron diffraction; Mass spectrometry; Quantum chemical calculations; Ab initio calculations;