我的理解是代表FUkui function盆，亲核或亲电FF计算由上边公式获得。我计算的步骤是：Step1 C4mimCl通过...
Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy - ScienceDirectPhosphorus heterocylesDftNegative fukui-functionActivation energyDual reactivity descriptorIn this work we present a study on the theoretical determination of reactivity ...
把NH左边那部分给去掉避免碍事，N-C换成N-CH3，然后再去计算f-。哪个碳f-大就理应哪个碳容易反应。
本人初次接触Dmol3，在看密立根电荷时应用Fukui function和Population analysis都能得到密立根电荷的数值，但是...
福井函数(Fukui function)与双描述符(dual descriptor)是概念密度泛函理论框架下定义的非常流行的用于预测反应位点的方法,笔者之前写过很多相关文章,连同大量相关综述都汇总提供在了这里:《概念密度泛函综述和重要文献合集》(http://bbs.keinsci.com/thread-384-1-1.html)。如果读者对一般形式的福井函数和双描述符都...
Fukui function 主要是看分子中的哪一个原子最容易因化学反应收到亲核或者电子攻击,从而成为我们认为的化学活性最强的原子,以及容易发生化学反应的活性位置。参考的文献中有一句话:Nonetheless, condensed Fukui functions maybe computed using any population analysis method: common methods include the Mulliken , Bader...
Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function 来自 Semantic Scholar 喜欢 0 阅读量: 21 作者:M Mariano,C Andrés 摘要: The chemical reactivity of a set of borophosphines of the general formula...
(PE) have been determined over a range of temperature, including the zero Kelvin, using the intrinsic equation of states based on the pressure-volume-temperature-entropy equations of state, P-V-T-S Eos determined in our previous reports.Each energy function was separated into its two parts; ...
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On the other hand, the functions of the first SVP 23 and second SVP 25, all of which must have high reliability, are a function for monitoring the storage apparatus 3, and a function for notifying the remote maintenance center terminal 13 and client terminal 5. The function for notification...