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1.
I. N. Belova N. I. Giricheva G. V. Girichev S. A. Shlykov 《Journal of Structural Chemistry》1996,37(4):609-615
Simultaneous electron diffraction and mass spectrometric study of vapor over hydrolyzed NbF5 was carried out. Conditions providing the presence of niobium oxytrifluoride in the gas phase have been revealed, and structural
parameters of the NbOF3 molecule, corresponding to the rα configuration of C3v symmetry, have been determined: rα(Nb=O) 1.688(7), Å; rα(Nb-F) 1.861(4) Å; rα(O-F) 2.857(23) Å; rα(F-F) 3.079(22) Å; ∠α(O-Nb-F) 107.1(1.5)o; ∠α(F-Nb-F) 111.6(1.4)o.
Ivanovo State Chemical Technological Academy. Ivanovo State University. Translated fromZhumal Struktumoi Khimii, Vol. 37, No. 4, pp. 708–715, July–August, 1996.
Translated by L. Smolina 相似文献
2.
Ivanovo Chemical Engineering Institute. Translated from Zhurnal Strukturnoi Khimii, Vol. 30, No. 1, pp. 42–49, January–February, 1989. 相似文献
3.
4.
V. G. Badelin E. Yu. Tyunina G. V. Girichev N. I. Giricheva O. V. Pelipets 《Journal of Structural Chemistry》2007,48(4):647-653
This paper reports on our mass spectrometric study of sublimation of glycine and DL-alanyl-glycine (Ala-gly). The sublimation enthalpy of Ala-gly has been determined by generalization of the data obtained and the results of AM1 quantum-chemical calculations. A relationship has been found between the sublimation enthalpy (ΔH subl), heat capacity (C P), and the sum of bond lengths (Σn i l i ) in 17 α-amino acid and 9 dipeptide molecules. Correlations are suggested for evaluating ΔH subl of amino acids and peptides. 相似文献
5.
N. I. Giricheva N. V. Belova G. V. Girichev S. A. Shlykov I. K. Igumenov 《Journal of Structural Chemistry》1993,33(6):831-837
Ivanovsk State University. Translated from Zhurnal Strukturnoi Khimii, Vol. 33, No. 6, pp. 76–83, November–December, 1992. 相似文献
6.
I. N. Belova N. I. Giricheva G. V. Girichev S. A. Shlykov 《Journal of Structural Chemistry》1996,37(6):889-896
The structure of the NbCl4 molecule is studied experimentally by the synchronous electron diffraction and mass spectrometry methods. The model molecular geometries of C2v, C3v, D2d, and Td symmetries are verified. The advantages of the tetrahedral model over the other models are established. The thermally averaged parameters of the effective configuration of the NbCl4 molecule are as follows: rg(Nb?Cl)=2.279(5) Å, l(Nb?Cl)=0.073(2) Å, rg(Cl?Cl)=3.692(17) Å, l(Cl?Cl)=0.275(11) Å, ∠g(Cl-Nb-Cl)=108.2(5)°, and δ(Cl?Cl)=0.030(19) Å. 相似文献
7.
Ivanovo State University. Ivanovo Chemical Engineering Institute. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 4, pp. 135–138, July–August, 1994. 相似文献
8.
The structural parameters of the effective r g configuration of the LaI3 molecule were calculated using the DFT/B3LYP method. The difference between the calculated values of r e (La-I) and r g (La-I) is mostly due to the anharmonicity of the ν1 and ν2 vibrations and does not exceed the error in determining the distance r g (La-I) in the electron diffraction experiment. Inclusion of the anharmonicity of the ν2 and ν4 deformation vibrations in calculations leads to decreased amplitudes l(I…I) and shrinking effect δ(I…I) compared to the respective values obtained in the harmonic approximation. The LaI3 molecule proved to be more rigid than predicted by B3LYP calculations. 相似文献
9.
Nina I. Giricheva Georgiy V. Girichev Marwan Dakkouri Sergey N. Ivanov Vjacheslav M. Petrov Valentina N. Petrova 《Structural chemistry》2013,24(3):819-826
α-Naphthalenesulfonyl chloride, α-NaphSC, was studied by gas-phase electron diffraction (GED) and quantum chemical calculations (HF/6-311 + G**, HF/aug-cc-pVDZ, B3LYP/cc-pVDZ, B3LYP/cc-pVTZ, B3LYP/aug-cc-pVDZ, B3LYP/aug-cc-pVTZ, MP2/cc-pVDZ, and MP2/cc-pVTZ). The calculations predict the existence of two conformers with C 1 (I) and C s (II) symmetries. The most stable conformer I has an enantiomer. The experimental data of α-NaphSC obtained at 370(5) K could be best fitted by a C 1 symmetry model indicating that only this form exists in the gas-phase. In this model the Cα–S–Cl plane deviates from the perpendicular orientation relative to the plane of the naphthalene skeleton. Under the applied experimental conditions, the mole fraction of a second less stable conformer II of α-NaphSC predicted by calculations is no more than 1 %. The following geometrical parameters of conformer I were obtained from the experiment (Å and °; uncertainties are in parentheses): r h1(C–H) = 1.082(6), r h1(C–C)cp = 1.407(3), r h1(C–S) = 1.764(5), r h1(S–O)av = 1.425(3), r h1(S–Cl) = 2.051(5), ∠C–Cα–C = 122.5(1), ∠Cα–S–Cl = 101.5(10); C9–C1–S–Cl = 71.4(21). The calculated barriers to internal rotation of the sulfonyl chloride group exceed considerably the thermal energy values corresponding to the temperatures of the GED experiments. Natural bond orbitals analysis of the electron density distribution was carried out to explain the peculiarities of the molecular structure of the studied compound and the deviation from the structures of β-NaphSHal molecules and their benzene analogs. 相似文献
10.
S. N. Ivanov N. I. Giricheva M. S. Fedorov I. A. Men’shikova T. V. Nurkevich E. G. Tarasova 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2013,87(4):608-614
An NBO analysis of electronic density distribution is performed for gaseous benzenesulfonic acid and its mono- and trinitro-substituted molecules (B3LYP, MP2, HF /cc-pVTZ). The energy of orbital inter-actions of nitro and sulfonic groups with benzene ring orbitals is calculated for the most stable acid conformers, and the contributions of inductive and resonance effects of substituents are determined. The dependences of these contributions on the positions and number of nitro groups in an aromatic ring and the possibility of intramolecular hydrogen bond formation are revealed. The nitro group in nitrobenzene exhibits a stronger electron-acceptor effect than the sulfonic group in benzenesulfonic acid. Under the influence of the strong electron-acceptor properties of the nitrogroups, the sulfonic group has a donating effect in ortho-nitrosubstituted benzenesulfonic acids. 相似文献