1) Dissociation energy
解离能
1.
We have calculated the dissociation energy and the force constants.
由该势能面计算得到的解离能与力常数与其他方法给出的一
2) Bond dissociation energy
键离解能
1.
By comparing the computed energy and available experimental result,we find that the B3LYP,B3P86 and CBS-Q methods are unable to give a good result of bond dissociation energy,however,the.
用B3LYP,B3PW91,B3P86,CCSD配合不同大小的基组及CBS-Q方法计算了在分子NH2NO2,CH3NNO2,(CH3)2NNO2和RDX中离解掉二氧化氮的键离解能。
3) bond dissociation enthalpy
键离解能
1.
The electrostatic effect constants for the substituents in an aromatic system were used firstly to study the bond dissociation enthalpy (BDE) of a halomethane system Y-CHnX3-n (n=0,1,2 and 3; Y=H,F,Cl,Br and I; X=F,Cl,Br and I).
将芳环上取代基的电子效应参数引入卤代甲烷,以卤代甲烷分子Y-CHnX3-n(n=0～3;Y=H,F,Cl,Br,I;X=F,Cl,Br,I)中Y—C键的标准键焓EYs-C与中心C原子相键连原子的场/诱导效应之和ΣFi、共轭效应之和ΣRi以及诱导偶极之和Σ(α×F)为参数,建立了一个定量估算卤代甲烷分子中Y—C键离解能(BDE)的通用模型,BDE(Y—C)=57。
4) Bond dissociation energy
键解离能
1.
Through estimating the activation energy values of elementary reactions by the bond dissociation energy of the reaction system, it is calculated that 2, 6-dichloropyridine is the major product in the photochemical chlorination of 2-chloropyridine, which is consistent to the results of the experiment.
并从键解离能估计基元反应的活化能角度计算得出2 氯吡啶光氯化优先生成2,6 二氯吡啶,与实验事实相符。
5) bond dissociation energy(BDE)
键离解能
1.
The bond dissociation energy(BDE) for removal of the NO_2 group from the benzene ring and from the alkyl were calculated for the two class molecules employing B3LYP method of Density Functional Theory with the 6-31G~* basis set.
并分别对这两类炸药分子苯环上的C-NO2和烷基上的C-NO2键离解能进行了同等水平的计算。
2.
The bond dissociation energy(BDE) for removal of the NO2 group from the benzene ring and from the alkyl were calculated for the four molecules employing the B3LYP-6-31G*、B3P86/6-31G* and B3LYP-6-311G* methods of Density Functional Theory,respectively.
并对这些炸药分子苯环上的C-NO2和烷基上的C-NO2键离解能分别进行了三种理论水平的计算。
3.
The bond dissociation energy(BDE) is a basic factor which can influence the chemical activity and is an import factor in the course of the free group.
键离解能(bond dissociation energy,BDE)是影响化学活性的一个基本因素,也是自由基过程中的关键因素。
6) bond dissociation energies
键离解能
1.
The C-N bond dissociation energies,averaged C-N bond dissociation energies and averag nitryl binding energies of fourteen kinds of [60] polynitrofullerenes were calculated with the PBE density functional theory method.
用PBE密度泛函方法计算了14种多硝基[60]富勒烯的最弱C-N键离解能、C-N键平均键离解能以及硝基的平均结合能。
补充资料：键解离能
分子式：
CAS号：
性质：使指定的一个化学键断裂时所需要的能量。对双原子分子，键解离能就是键能。对多原子分子来说，键解离能不同于键能。例如H2O(g)分子中有两个H-O键，但两个键的解离能是不同的，这是由于产物的几何构型和电子状态在逐步改变时伴随有能量的变化的缘故。
CAS号：
性质：使指定的一个化学键断裂时所需要的能量。对双原子分子，键解离能就是键能。对多原子分子来说，键解离能不同于键能。例如H2O(g)分子中有两个H-O键，但两个键的解离能是不同的，这是由于产物的几何构型和电子状态在逐步改变时伴随有能量的变化的缘故。
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