论文部分内容阅读
亲核反应或亲电反应是有机化学中极为重要且基本的化学反应之一。预测分子的亲核或亲电位点对分子识别具有十分重要的理论与实际意义[1]。
分子形貌理论搜寻小分子亲核亲电反应位点
【摘 要】
：
亲核反应或亲电反应是有机化学中极为重要且基本的化学反应之一。预测分子的亲核或亲电位点对分子识别具有十分重要的理论与实际意义[1]。
【机 构】
：
辽宁师范大学化学化工学院 大连 116029
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年期
其他文献
Isomerism is very important in chemistry.Over the past 65 years,the energy-rich N3R3 family has received considerable attention both experimentally and comp
会议
Odd-Even Effects of Oligothiophene-based Small Molecules on the Photovoltaic Performance:A Theoretic
A class of A-D-A type oligothiophene-based small-molecule donor materials used in heterojunction solar cell has been investigated to reveal the odd-even beh
会议
Platinum (Pt) is a s tar catalyst that is now wide lyused in elec trode react ions.Veryrecent ly,growing experimenta levidences have shown that injection of
会议
Activity tuning of the [Co4O4] cubane water oxidation catalyst by the redox-innocent cations Ca2+and
In the photosynthesis of the plants,the importance of the redox-innocent cation Ca2+of the Mn4CaO5 oxygen evolving complex[1] in catalytic function has been
会议
Two kinds of novel carbon nanotubes,namely(N,0)and(0,N)6,6,12-graphyne nanotubes are constructed by rolling up the rectangular 6,6,12-graphyne sheets along
会议
Theoretical analysis of the conformational transformation mechanism of spiropyran:effects of charged
Besides the photochromism isomerization,the impact of the electrochemical conditions on the spiropyran/merocyanine(SP/MC)isomerization process is also getti
会议
Mechanism of Gold(I)-catalyzed Diazo Cross-Coupling of Aryldiazoacetate with Vinyldiazoacetate:A DFT
Pyrazoles and their derivatives are vital components of material sciences,medicines and synthetic intermediates[1-3].Thus,the synthesis of these species are
会议
Explicit correlation treatment of the potential energy surface and predicted infrared spectra for N2
Nitrogen and carbon monoxide are important atmospherics species,and the knowledge of their binary interaction is important for modeling and simulation of th
会议
Methanol is a major volatile organic compounds(VOCs).Considering that emission of VOCs can cause air pollution [1,2,3],the design and development of novel s
会议