键解离能,Bond dissociation energy
1)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。
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。
英文短句/例句
1.DFT Study of the C-Cl Bond Dissociation Enthalpies of Substituted Chlorobenzene Compounds取代氯苯化合物的C-Cl键离解能的密度泛函研究
2.Theoretical Studies on Bond Dissociation Energies for Some Thiol Compounds by Density Functional Theory and CBS-Q Method巯基化合物键离解能的密度泛函和CBS-Q方法研究
3.Quantitative Structure-property Relationship Study on N-H Bond Dissociation Energy of Arylamines芳香胺类化合物N—H键离解能的定量构效关系研究
4.Research and Implementation of Key OffLine-Technologies of Smart Client;智能客户端离线关键技术研究与实现
5.Spin-orbit ab intio Calculation Studies on C-I Bond Dissociation of C_2F_5I MoleculeC_2F_5I分子C—I键解离的自旋-轨道从头算研究
6.ciative neurosis癔病离解神经官能症
7.Hydrogen Bonding Effects on Conformational Stabilities and Dissociative Photoionization Dynamics of Amino Acids氨基酸分子构象稳定性与光电离解离动力学的氢键效应
8.Stabilizing the Houses Price is Pivotally Going to Perfect the Government s Function;稳定房价的关键是解决政府职能失位
9.Chemical bond mainly includes electrovalent bonds, covalent bonds, and metalic bonds.化学键主要有离子键、共价键、金属键。
10.High-energy phosphate bond A phosphate linkage that hydrolyzes spontaneously, releasing energy, for example the last two phosphate bonds of ATP.高能磷酸键：自发水解后能释放能量的磷酸键，如ATP的最后两个磷酸键。
11.Study of Isolating and Tamming LAS-Degradation Bacteria as well as Their Degradation Capability;LAS降解菌分离、驯化及降解能力的研究
12.Study on Key Technologies to Centrifugal Compressor System Vibration Autonomous Diagnosis;离心压缩机组振动智能诊断关键技术研究
13.Synthesis and Performance Study on Cationic Gene Vector Linked by Carbamate;氨基甲酸酯键阳离子基因载体合成及性能研究
14.Synthesis and Performance of Polymeric Ionic Liquid as Stationary Phase for Gas Chromatography聚硅氧烷键合离子液体的合成及色谱性能
15.Does it have any effect against the disintegrate spell or disintegrate power?“星质护甲”异能对“解离术”法术或异能呢？
16.prom the equilibrium dissociation temperatures it is known that the relative stabilities of the different type hydrogen bonds are not alike.从平衡解离温度可知不同类型的氢键的相对稳定性不同。
17.Calculation of the Non-Bonded Atom Pairs Distance in Straight Chain Paraffins with Analytical Projective Method投影解析法求直链烷烃内旋转时非键原子对间距离
18.The latter arises from abstraction of the somewhat lesser activated C-H bond in the dioxolane.后者是由二氧杂环戊烷中活化较弱的C-H键离解而产生的。
相关短句/例句
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 thebond 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(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。
5)bond dissociation energies键离解能
1.The C-Nbond dissociation energies,averaged C-Nbond 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。
6)molecular topology indices键离解能(BDE)
延伸阅读
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。
