排序方式: 共有18条查询结果,搜索用时 15 毫秒
1.
Chekunkov Y. V. Minzanova S. T. Khabibullina A. V. Arkhipova D. M. Mironova L. G. Nemtarev A. V. Khamatgalimov A. R. Gubaidullin A. T. Milyukov V. A. 《Russian Chemical Bulletin》2020,69(3):572-580
Russian Chemical Bulletin - The formation of stable complexes of citrus pectin with nonsteroidal anti-inflammatory drugs, ibuprofen and acetylsalicylic acid (aspirin), was confirmed by IR and NMR... 相似文献
2.
T. N. Pashirova E. A. Burilova S. S. Lukashenko O. A. Lenina V. V. Zobov A. R. Khamatgalimov V. I. Kovalenko L. Ya. Zakharova O. G. Sinyashin 《Russian Journal of General Chemistry》2017,87(12):2832-2837
A new amphiphilic derivative–methoxy(polyethoxy)ethyl stearate has been synthesized with the goal of creating therefrom systems for delivery and enhancement of bioavailability of piperine. The aggregation and solubilizing properties of ω-methylpoly(oxyethylene) stearate have been studied by means of a set of physicochemical methods. 相似文献
3.
A. R. Khamatgalimov V. I. Kovalenko 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2010,84(4):636-641
Quantum chemical calculations of electronic and geometric structures were performed for molecules of 24 isomers of C84 fullerenes obeying the isolated pentagons rule. The reasons for the instability of isomers not obtained experimentally were established, and the possibility of obtaining some of them was proven. It was shown that the deformation of hexagons and pentagons is the most important geometric parameter directly connected with the thermodynamic instability of fullerenes having closed shells, reflecting the local strain of the molecules. 相似文献
4.
E. V. Guseva E. M. Kasymova G. V. Egorov A. R. Kayupov A. R. Khamatgalimov R. A. Khasanshin A. R. Burilov 《Russian Journal of General Chemistry》2010,80(3):478-484
Reaction of rhodium trichloride with a new ligand, oxyethylated calix[4]resorcinarene was examined in an inert atmosphere
in different solvents (acetone, acetone + chloroform). The product was characterized by IR, Raman, 1H NMR, ESR, ESCA spectroscopy, conductometry. Its composition was proved by the data of elemental and X-ray fluorescent analyses.
The solvent used does not affect the composition of the product but only its yield. The structure of the coordination node
and the type of coordination of the rhodium-containing fragment was investigated by calculating the model molecules of the
ligand and the complex using the molecular mechanics method (MM+). 相似文献
5.
All nine isolated-pentagon-rule isomers of fullerene C(82) were investigated by the DFT method with the B3LYP functional at the 6-31G, 6-31G*, and 6-31+G* levels. The distribution of single, double, and delocalized π-bonds in the molecules of these isomers is shown for the first time. The obtained results are fully supported by DFT quantum-chemical calculations of electronic and geometrical structures of these isomers. The molecules of isomers 7 (C(3v)), 8 (C(3v)), and 9 (C(2v)) contain some radical substructures (such as the phenalenyl-radical substructure), which indicates that they are unstable and cannot be obtained as empty molecules. Thus, there is a possibility of obtaining them only as endohedral metallofullerenes or exohedral derivatives. Isomers 1 (C(2)), 2 (C(s)), 4 (C(s)), 5 (C(2)), and 6 (C(s)) with closed electronic shell are supposed to be stable, resembling isomer 3 (C(2)), which has just been extracted experimentally as an empty fullerene. We assume they can be produced as empty molecules. 相似文献
6.
V. I. Kovalenko R. A. Tuktamysheva A. R. Khamatgalimov 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2014,88(1):103-107
The electronic structures of the pristine fullerene molecules have been shown for the first time to be is the most important factor affecting the distribution of addends in the addition reactions of perfluoroalkyl radicals RF to C84 fullerene, and most likely positions of addends on the fullerene core are hexagons with delocalized π-bonds. 相似文献
7.
Khamatgalimov Ayrat R. Gerasimova Tatiana P. Burganov Timur I. Kovalenko Valeri I. 《Structural chemistry》2021,32(6):2283-2290
Structural Chemistry - Based on our approach of theoretical modeling of the fullerene molecule electronic structures, an analysis of the molecular structures of isolated pentagon rule (IPR) isomer... 相似文献
8.
Ayrat R. Khamatgalimov Valeri I. Kovalenko 《International journal of quantum chemistry》2011,111(12):2966-2971
All 19 Isolated‐Pentagon‐Rule isomers of fullerene C86 were investigated by Density Functional Theory (DFT) methods with B3LYP functional at 6‐31G, 6‐31G*, and 6‐31+G* levels. Preliminary distribution of single, double, and delocalized pi‐bonds in molecules of these isomers of fullerene C86 is fulfilled. Obtained results are perfectly supported by DFT quantum–chemical calculations of electronic and geometrical structures of these isomers. The main reason of instability of isomers 1, 3–15, 18, and 19 are phenalenyl‐radical substructures. Thus, there is a possibility to obtain them only as endohedral metallofullerenes or exohedral derivatives. Isomer 2 (C2) is unstable due to higher local molecular strain. It is shown that empty C86 may be produced and extracted only as isomers 16 (Cs) and 17 (C2). © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
9.
Ayrat R. Khamatgalimov Valeri I. Kovalenko 《International journal of quantum chemistry》2012,112(4):1055-1065
The structures of 24 IPR‐isomers of C84 fullerene with distributed single, double and delocalized bonds are presented. Obtained results are fully supported by DFT quantum‐chemical calculations of electronic and geometrical structures of these isomers. Two reasons of instability of fullerene molecules are their radical origin and/or high local strain. Distortion of pentagons as well as hexagons with alternating single and double bonds is the most significant geometrical parameter reflecting local strain of a molecule. These distortions are measured as maximal dihedral angles of those cycles and reach 20 degrees in mostly deformed hexagons and pentagons. In contrast high values of dihedral angles in hexagons with delocalized π‐bonds are typical for stable isomers. Other geometric parameters such as valence angles, sums of valence angles and dihedral angles between approximate planes of fused rings have no marked influence on stability. The development of strain‐related criteria for fullerene stability will be helpful in the prediction which isomers might potentially be observable in experiment. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 相似文献
10.
Ayrat R. Khamatgalimov Andrey V. Luzhetskii Valeri I. Kovalenko 《International journal of quantum chemistry》2008,108(8):1334-1339
Three isomers 23 (D2d), 1 (D2), and 20 (Td) of fullerene C84 have been investigated by PM3, HF/6‐31G*, and DFT methods with B3LYP functional at the 6‐31G and 6‐31G* levels. In this article we reveal for the first time that some distortion of hexagon (pentagon), measured as its maximal dihedral angles, caused by local molecular strains may serve as a new criterion of stability of fullerenes with closed shell. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 相似文献