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101.
N. I. Giricheva S. A. Shlykov G. V. Girichev E. V. Chernova E. A. Lapykina 《Journal of Structural Chemistry》2009,50(2):228-234
The saturated vapor of lutetium tribromide was studied in the simultaneous electron diffraction and mass spectrometric experiment at 1161(10) K. Along with the monomer molecular forms, the vapor contained an insignificant (up to 3 mol.%) amount of dimers. The parameters of the effective configuration of the monomer molecule were determined. The internuclear distance r g(Lu-Br) is 2.553(5) Å, and the effective bond angle ∠g(Br-Lu-Br) is 115.3(10)°. The temperature-averaged r g parameters were calculated by the B3LYP method using the potential functions obtained by scanning the PES along the vibration coordinates and compared with similar experimental values. It was shown that the geometrical model of the LuBr3 molecule of D 3h symmetry was consistent with the experimental data. The dependence of the r g parameters of the LuBr3 molecule on the vapor temperature was studied theoretically. 相似文献
102.
V. M. Petrov V. N. Petrova G. V. Girichev N. I. Giricheva H. Oberhammer A. V. Bardina S. N. Ivanov A. V. Krasnov 《Journal of Structural Chemistry》2009,50(5):827-834
A combined gas-phase electron diffraction and quantum chemical (B3LYP/6-311+G**, B3LYP/cc-pVTZ, MP2/6-31G*, and MP2/cc-pVTZ) study of the structure of the 4-nitrobenzene sulfonyl chloride molecule is performed. It is found that at a temperature of 391(3) K only one conformer with C s symmetry is present in the gas phase. The following experimental values of structural parameters are obtained: r h1(C-H)av = 1.086(6) Å, r h1(C-C)av = 1.395(3) Å, r h1(C1-S) = 1.773(4) Å, r h1(S=O) = 1.423(3) Å, r h1(S-Cl) = 2.048(4) Å, r h1(N-O) = 1.224(3) Å, r h1(N-C4) = 1.477(3) Å, ∠(C1-S=O) = 109.0(4)°, ∠(Cl-S-O) = 106.7(2)°, ∠C1-S-Cl = 100.2(13)°, ∠O=S=O = 122.9(11)°, ∠O=N=O = 123.6(5)°. The C2-C1-S-Cl torsion angle that characterizes the position of the S-Cl bond relative to the benzene ring plane is 89(4)°. The NO2 group lies in the benzene ring plane. Internal rotation barriers calculated by B3LYP/6-311+G** and MP2/6-31G* methods are: V 1 = 4.7 kcal/mol and 5.3 kcal/mol for the sulfonyl chloride group; V 2 = 4.9 kcal/mol and 6.0 kcal/mol for the nitro group. 相似文献
103.
104.
N. I. Giricheva S. A. Shlykov E. V. Chernova Yu. S. Levina A. V. Krasnov 《Journal of Structural Chemistry》2005,46(6):991-997
The saturated vapors of samarium and dysprosium tribromides were investigated for the first time by electron diffraction with mass spectrometric monitoring at temperatures of 1151(10) K and 1141(10) K. Dimer molecules (up to 2 mole %) were found in vapors along with monomer molecules. The SmBr3 and DyBr3 molecules have a pyramidal effective configuration with bond angles ∠gBr-Sm-Br=115.1(9)° and ∠gBr-Dy-Br=115.3(7)°. The difference between the internuclear distances of SmBr3 and DyBr3 (r g(Sm-Br) = 2.653(6) Å and r g(Dy-Br) = 2.609(5) Å) coincides with the difference between the ionic radii of Sm3+ and Dy3+. The insignificant pyramidality of the r g configuration and the low deformation vibration frequencies of SmBr3 and DyBr3 may be indicative of a planar equilibrium geometry of D 3h symmetry. The equilibrium distances r e(Sm-Br) and r e(Dy-Br) have been evaluated and compared with the values obtained by quantum chemical calculations. 相似文献
105.
V. M. Petrov N. I. Giricheva G. V. Girichev V. A. Titov T. P. Chusova 《Journal of Structural Chemistry》1990,31(2):222-227
Ivanovo Chemical-Engineering Institute. Institute of Inorganic Chemistry, Academy of Sciences of the USSR. Ivanovo State University. Translated from Zhurnal Strukturnoi Khimii, Vol. 31, No. 2, pp. 46–51, March–April, 1990. 相似文献
106.
G. V. Girichev N. I. Giricheva N. P. Kuzmina Yu. S. Levina A. Yu. Rogachev 《Journal of Structural Chemistry》2005,46(5):813-823
Gas-phase electron diffractometry was used to study the molecular structure of N,N′-ethylenebis(salicylaldiminato)nickel(II), NiO2N2C16H14, [hereinafter Ni(salen)] at 583(5) K. The molecule has C 2 symmetry with a practically planar structure of the NiN2O2 coordination unit and with internuclear distances r α (Ni-O) = 1.882(21) Å and r α (Ni-N) = 1.889(22) Å. The results of B3LYP/CEP-31G molecular structure calculations are in good agreement with experimental data, whereas the RHF/CEP-31G method significantly overestimates the Ni-N internuclear distance and gives worse results for other structural parameters. According to 3LYP/CEP-31G calculations, the 1 A low-spin state is 28 kJ/mole lower in energy than the 3 B high-spin state. 相似文献
107.
G. V. Girichev N. I. Giricheva V. N. Petrova S. A. Shlykov É. G. Rakov 《Journal of Structural Chemistry》1994,35(4):478-484
It is shown that two geometrical models of the MnF3 molecule equally fit experimental electron diffraction data: a pyramidal model of C3v symmetry and a planar model with nonequivalent F-F distances of C2v symmetry.
Ivanovo Chemical Technological Institute. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 4. pp. 61–67, July–August, 1994.
Translated by L. Smolina 相似文献
108.
N. I. Giricheva G. V. Girichev S. B. Lapshina S. A. Shl'ykov Yu. A. Politov V. D. Butskii V. S. Pervov 《Journal of Structural Chemistry》1993,34(2):214-224
A complex electron diffraction and mass spectrometric investigation of the saturated vapor of rhenium tetrafluoride has been carried out. The principal molecular form in the vapor phase at T=471 K is the dimer Re2F8. The geometric structure of the Re2F8 molecule has the equilibrium eclipsed conformation of symmetry D4h with a triple bond, ReRe. The barrier to internal rotation of the ReF4 groups relative to one another is 2.8±2.8 kJ/mole. The vibration frequencies of the Re2F8 molecule have been estimated on the basis of the experimental amplitudes of vibration.Ivanovo Chemical Technology Institute. Translated from Zhurnal Strukturnoi Khimii, Vol. 34, No. 2, pp. 46–54, March–April, 1993. 相似文献
109.
Giricheva N. I. Girichev G. V. Girichev A. G. Shlykov S. A. 《Structural chemistry》2000,11(5):313-318
The molecular structure of BeBr2 has been investigated by gas-phase electron diffraction at the temperature 800(10) K. The conventional analysis yielded the following values: r
g(Be–Br) = 1.944(6)Å, l(Be–Br) = 0.068(4)Å, r
g(Br–Br) = 3.848(8)Å, l(Br–Br) = 0.109(3)Å, k(Be–Br) = 1.1(1.1) × 10–5 Å3, (Br–Br) = 2.1(1.0) × 10–5 Å3. Three models of nuclear dynamics were used to simulate the conventional analysis values—infinitesimal vibrations and two models, which take into account the kinematic and dynamic anharmonicity of the bending vibration. All models give similar values of bond angle, amplitudes, and shrinkage, excluding the harmonic model, which yields too low value l(Br–Br). The equilibrium bond distance r
e(Be–Br) = 1.932(11) Å was estimated, taking into account the anharmonicity corrections for stretching and bending vibrations and centrifugal distortion. 相似文献
110.
N.V. Usol’tseva A.I. Smirnova A.V. Kazak N.I. Giricheva N.E. Galanin G.P. Shaposhnikov V.V. Bodnarchuk S.V. Yablonskii 《Opto-Electronics Review》2017,25(2):127-136
To study the influence of structural features of phthalocyanine (Pc) derivatives on their physico-chemical properties in bulk and thin films, 23 new phthalocyanines with different quantity and ratio of donor (alkyloxy-groups, in fragment “A”) and acceptor (Cl-, in fragment “B”) substituents in one molecule of the A3B, ABAB and AABB types with varied length of alkyloxy-substituents and their metal complexes were designed and synthesized. A comparative analysis of spectral, mesomorphic and photoelectric properties of these mix-substituted phthalocyanines of a “push–pull” type was performed. It was shown that non-peripheral substitution by alkyloxy-fragments in hetero-substituted Pcs (similar to homo-substituted Pc) leads to red-shifting of the Q-band into near-IR region. The intensity of photoluminescence, position of peaks and their splitting are strongly connected with chemical structure of Pcs and the type of solvent. In contrast to non-mesogenic octyloxy-Pc (A4) having alkyloxy-substituents in non-peripheral positions, 22 of 23 synthesized compounds possess columnar mesomorphism. The change of donor–acceptor ratio can influence the type of mesophase. A new approach to the creation of materials for optoelectronics is proposed and implemented, which includes design of compounds possessing vitrification from mesophase with maintenance of a columnar order, absorption in the near IR-region of the spectrum and good performance electrophysical characteristics simultaneously. 相似文献