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51.
Ali Ebrahimi Sayyed Mostafa Habibi Khorassani Shiva Rezazadeh Abolfazl Azizi Pouya Karimi 《Molecular physics》2014,112(1):41-48
The mutual influence of cation–π and anion–π interactions in the π–Mz+–π–X?–π system (Mz+ = Li+, Na+, K+, Be2+, Mg2+, Ca2+ and X? = F?, Cl?) has been studied by quantum mechanical calculations. Both geometric parameters and energy data reveal that cation–π and anion–π interactions enhance each other in the π–Mz+–π–X?–π system. Individual binding energies (Eion···π) have been estimated in the quintuplet system using a simple new method from electron charge densities calculated at the bond critical points (BCPs) of the ion···π interaction by the atoms in molecules (AIM) method at the M062X/6-31+G(d) level of theory. With respect to the obtained individual binding energies, the strength of an ion···π interaction depends on the cooperative effects of other components. 相似文献
52.
Ali Ebrahimi Pouya Karimi Farideh Badichi Akher Roya Behazin Najmeh Mostafavi 《Molecular physics》2014,112(7):1047-1056
Stability of the π–π stacking interactions in the ben∥substituted-ben and ben∥substituted-COT complexes was studied using the computational quantum chemistry methods (where ben and COT are benzene and cyclooctatetraene, ∥ denotes π–π stacking interaction, substituted-ben and substituted-COT are benzene and cyclooctatetraene which substituted with four ethynyl-X groups, respectively, and X = OH, CH3, H, F, CF3, CN and NO2). In these complexes electron-withdrawing substituents lead to larger binding energies and electron-donating ones lead to weaker interactions compared to X = H. There are meaningful correlations between the Hammett constants and binding energies. The atoms in molecules (AIM) analysis shows that formation of these complexes is accompanied by increase in the electron charge densities at the ring critical points of the substituted-ben and substituted-COT rings which leads to increase/decrease of the π–π stacking interactions in the ben∥substituted-ben/ben∥substituted-COT complexes. The charge transfer occurs from benzene to substituted-ben in the ben∥substituted-ben complexes and from substituted-COT to benzene (with the exception of X = CN) in the ben∥substituted-COT ones. Nuclear magnetic resonance calculations demonstrate that interactions of the more aromatic substituted-ben/less anti-aromatic substituted-COT rings with benzene in the ben∥substituted-ben/ben∥substituted-COT complexes can be helpful to enhance strength of the π–π stacking interactions. Thus, regardless of ring size, the π–π stacking interaction is an aromatic–aromatic interaction and π electron cloud properties of interacting rings affect on the strength of this interaction. 相似文献
53.
Heydari Zahra Abdy Hamed Ghaziani Mohammad Pouya Kolahdouz Mohammadreza Asl-Soleimani Ebrahim Masnadi-Shirazi Mostafa 《Journal of Solid State Electrochemistry》2021,25(2):583-590
Journal of Solid State Electrochemistry - Organometallic halide perovskites have been arisen as a class of multi-purpose materials with exciting applications in optoelectronic devices such as solar... 相似文献
54.
Faez Feyzi Jafar Soleymani Siavoush Dastmalchi Fatemeh Ranjbar Abolghasem Jouyban 《Journal of separation science》2023,46(14):2201028
A graphene oxide-based aerogel was synthesized and applied to the extraction and the determinations with the high-performance liquid chromatography-ultraviolet detector. After the characterization of the produced graphene-aerogel, it was utilized as a dispersive solid-phase extraction sorbent for risperidone extraction from plasma samples. Aerogels are materials with a large surface area-to-mass ratio and plenty of core with functional groups which can easily attach to the analytes to extract them to the second phase. The suggested method determined risperidone in plasma samples in the wide dynamic range from 20 ng/ml to 3 μg/ml. The limits of detection and quantification of the developed method were calculated as 2.4 and 8.2 ng/ml, respectively. As a novel feature, the developed method has no need to precipitate plasma proteins, improving the analytical performance of the analysis. Also, for the first time, the produced materials were utilized for the extraction of risperidone from the plasma samples. The obtained results revealed that the developed approach could be employed as an accurate method for the quantification of risperidone in real plasma samples. 相似文献
55.
Chenglong Luan Johanna Angona Arjun Bala Krishnan Manuel Corva Pouya Hosseini Markus Heidelmann Ulrich Hagemann Emmanuel Batsa Tetteh Wolfgang Schuhmann Kristina Tschulik Tong Li 《Angewandte Chemie (International ed. in English)》2023,62(28):e202305982
The role of β-CoOOH crystallographic orientations in catalytic activity for the oxygen evolution reaction (OER) remains elusive. We combine correlative electron backscatter diffraction/scanning electrochemical cell microscopy with X-ray photoelectron spectroscopy, transmission electron microscopy, and atom probe tomography to establish the structure–activity relationships of various faceted β-CoOOH formed on a Co microelectrode under OER conditions. We reveal that ≈6 nm β-CoOOH(01 0), grown on [ 0]-oriented Co, exhibits higher OER activity than ≈3 nm β-CoOOH(10 3) or ≈6 nm β-CoOOH(0006) formed on [02 - and [0001]-oriented Co, respectively. This arises from higher amounts of incorporated hydroxyl ions and more easily reducible CoIII−O sites present in β-CoOOH(01 0) than those in the latter two oxyhydroxide facets. Our correlative multimodal approach shows great promise in linking local activity with atomic-scale details of structure, thickness and composition of active species, which opens opportunities to design pre-catalysts with preferred defects that promote the formation of the most active OER species. 相似文献