1) group electronegativity
基团电负性
1.
In this paper we build up a method for calculating the bond dissociation energies of alkylsiliane derivatives and for calculating the heats of formation of alkylsiliane radicals from their group electronegativity.
基于基团电负性用硅烷基的结构参数建立了硅烷基衍生物H3-xRxSi—X键的键离解能以及硅烷基自由基生成热的经验计算方法,利用此方法计算出了一系列H3-xRxSi—X键的键离解能,与已知的28个文献数据比较,平均偏差为4。
2.
By employing these parameters, group electronegativity, the charge distribution of some groups containing phosphorus element and the total energies of the groups were calculated.
以密度泛函理论和电负性均衡原理为基础,应用修正的电负性均衡方法,并自编程序,用最小二乘法,拟合确定了氢、碳、氧、氟、氯以及磷等各种类型原子的价态电负性、价态硬度和能量的相关参数;从电负性均衡原理的观点,利用这些参数确定了一些含磷元素的基团电负性、电荷分布和总能量,并进行了讨论。
3.
A simple method has been built up for calculating the bond dissociation energies of organic compounds containing nitrogen or sulfur by use of group electronegativity.
建立了用基团电负性计算含氮含硫有机物的键裂能的简单方法。
2) Bratsch group electronegativity
Bratsch基团电负性
3) anionic cluster
负电团簇
1.
By energy orderings and frequency analysis,a cyclic structure was found for the stable equilibrium conformation of neutral cluster while a linear structure was found for the stable equilibrium conformation of anionic cluster.
通过经验势得到NH3(H2O)2团簇的十四种初始构型,在HF/6-31+G(d,p)水平上分别对中性团簇和负电团簇进行结构优化,对稳定结构在B3LYP/6-31+G(d,p)水平上继续优化,通过能量比较和频率计算,确定中性团簇稳定构型为环状结构,而负电团簇稳定构型为近似线形结构。
4) electronegative substituent
电负性取代基
5) radical electronegativity
游离基电负性
6) radical electronegative
自由基电负性
补充资料：电负性取代基
分子式：
CAS号：
性质：指电负性强的取代基，如—F，—Cl，—Br，—CN，—NO2等基团。
CAS号：
性质：指电负性强的取代基，如—F，—Cl，—Br，—CN，—NO2等基团。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条