Basing on the DFT calculations we propose the new theoretical model which describes both the surface tension σ of the short chain n-alkanes at their normal boiling points and their reaction rate constants with hydrox...Basing on the DFT calculations we propose the new theoretical model which describes both the surface tension σ of the short chain n-alkanes at their normal boiling points and their reaction rate constants with hydroxyl radicals OH<span style="white-space:nowrap;">• (at 297 ± 2 K) on the basis of their molecular orbital electronic characteristics. It has been shown that intermolecular dispersion attraction within the surface liquid monolayer of these compounds, as well as their reaction rate constants k with OH<span style="white-space:nowrap;">• radicals are determined by the energies E<sub>orb</sub> of the specific occupied molecular orbitals which are the same in the determination of both the above physico-chemical characteristics of the studied n-alkanes. The received regression equations confirm the theoretically found dependences between the quantities of σ and k and the module |E<sub>orb</sub>|. For the compounds under study this fact indicates the key role of their electronic structure particularities in determination of both the physical (surface tension) and the chemical (reaction rate constants) properties.展开更多
Despite its location next to a desert,there is nothing barren about the prospects of Zhongwe A mere decade ago,it was a dry and desolate land,home to waves of wind-dispersed dust causing desertification and widespread...Despite its location next to a desert,there is nothing barren about the prospects of Zhongwe A mere decade ago,it was a dry and desolate land,home to waves of wind-dispersed dust causing desertification and widespread poverty.Fast-forward 10 years,Zhongwei and its tourist attraction Shapotou have suddenly become the recipient of newfound fame owing to its展开更多
文摘Basing on the DFT calculations we propose the new theoretical model which describes both the surface tension σ of the short chain n-alkanes at their normal boiling points and their reaction rate constants with hydroxyl radicals OH<span style="white-space:nowrap;">• (at 297 ± 2 K) on the basis of their molecular orbital electronic characteristics. It has been shown that intermolecular dispersion attraction within the surface liquid monolayer of these compounds, as well as their reaction rate constants k with OH<span style="white-space:nowrap;">• radicals are determined by the energies E<sub>orb</sub> of the specific occupied molecular orbitals which are the same in the determination of both the above physico-chemical characteristics of the studied n-alkanes. The received regression equations confirm the theoretically found dependences between the quantities of σ and k and the module |E<sub>orb</sub>|. For the compounds under study this fact indicates the key role of their electronic structure particularities in determination of both the physical (surface tension) and the chemical (reaction rate constants) properties.
文摘Despite its location next to a desert,there is nothing barren about the prospects of Zhongwe A mere decade ago,it was a dry and desolate land,home to waves of wind-dispersed dust causing desertification and widespread poverty.Fast-forward 10 years,Zhongwei and its tourist attraction Shapotou have suddenly become the recipient of newfound fame owing to its
