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The molecular structures of phenylphosphine and its analogs, aniline and phenylarsine, were studied by gas-phase electron diffraction and quantum-chemical methods. The geometry and force constants were calculated at the HF/6-31G and B3LYP/6-31G* levels of theory. Phenylphosphine and phenylarsine possess a bisector conformation with asymmetric phenyl rings. The main geometric parameters are as follows (r
a): P-C 1.833(6), C-Cav 1.397(1)Å. The structures of molecules like X2YPh (X = H, F, Cl; Y = N, P, As) were discussed. 相似文献
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V. A. Naumov G. V. Girichev M. A. Tafipol'skii 《Russian Journal of General Chemistry》2005,75(12):1949-1955
Gas-phase electron diffraction and HF/6-31G*, HF/6-31G**, and B3LYP/6-31G* ab initio calculations were used to find that in the gas phase at 242°C the calix[4]arene [-(C6H3OH)-CH2-]4 molecule possesses a C4 conformation. Geometric parameters of the molecule were determined, and the energies of C-H?O hydrogen bonds (7.3 kcal mol?1) were estimated by the AM1 method. 相似文献
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V. A. Naumov M. A. Tafipol'skii A. V. Naumov S. Samdal 《Russian Journal of General Chemistry》2005,75(6):923-932
Geometric parameters of the diphenylamine molecule were determined by gas-phase electron diffraction and quantum-chemical calculations. By gas-phase electron diffraction, the molecule has an asymmetric structure with torsion angles about N-C bonds of ?45.6(23)° and 173.4(46)°, which agrees with RHF/6-31G** calculations. Density functional theory (DFT) calculations at the B3LYP/6-31G** level of theory lead to a C 2 molecular conformation in the ground electronic state. The principal experimental geometric parameters are as follows: bond lengths: C-N 1.417(1), C-Cav 1.403(1) Å; and bond angles: CNC 123.9(5)°, and NCC 121.5° (assumed) and 116.4°. 相似文献
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Naumov V. A. Tafipol'skii M. A. Zaitdinova R. N. Dokkouri M. 《Russian Journal of General Chemistry》2003,73(10):1497-1502
Molecular parameters of 2-chloro-5-methyl-1,3,2-oxazaphospholene were repeatedly determined invoking nomempirical quantum-chemical calculations. The molecule has a P-envelope conformation with an axial P-Cl bond. Analysis of the molecular structures of 1,3,2-diheterophospholenes, studied experimentally and predicted by quantum-chemical calculations at different levels of theory is performed. 相似文献
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Naumov V. A. Tafipol'skii M. A. Naumov A. V. Shorokhov D. Yu. Samdal S. 《Russian Journal of General Chemistry》2001,71(8):1225-1232
The molecular structure of triphenylphosphine was determined by gas-phase electron diffraction and quantum-chemical calculations. The symmetry of the molecule is C
3 with the LpPCC torsion angle of 32.2(3.0)°. The main geometrical parameters are as follows: bond distances, Å: P-Cl 1.839(2), C-Cav 1.400(1), and C-H 1.098(3); bond angles, deg: CPC 102.2(3), PCC 115.3(5), and CC
ipso
C 119.4(4). 相似文献
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Naumov V. A. Tafipol'skii M. A. Naumov A. V. Samdal S. 《Russian Journal of General Chemistry》2002,72(12):1894-1900
Gas-phase electron diffraction was used to show the title molecule has an asymmetric structure with torsion angles around P-C bonds of 65° and 154(7)°. The principal geometric parameters are as follows: interatomic distances, Å: P-C 1.829 and 1.833(4), C-Cav 1.401(1); bond angles, deg: CPC 101.0(20), PCC 120.4 and 119.4(16). Quantum-chemical calculations of chlorodiphenylphosphine were performed. 相似文献
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