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原子电负性
相关语句
  atomic electronegativity
     NEUTRAL ATOMIC ELECTRONEGATIVITY AND ATOMIC ELECTRONEGATIVITY UNDER MOLECULAR STATE
     中性原子电负性和分子态下原子电负性
短句来源
     In this paper, we have examined the relation between the non-linear parameters of the basis sets of series molecules, discovered that atomic electronegativity and other parameters can be used to express the optimized non-linear parameters of the basis sets.
     本文考察了优化的系列分子基函数非线性参数ξ与原子电负性之间的关系,发现用原子电负性及其它参数可以较好地拟合基函数中非线性参数ξ的优化值.
短句来源
     Through the comparison of the optimized ξs in the references, our optimized ξs and the calcculated ξs of the formula, we can see that: using atomic electronegativity and other parameters to determine the near optimized non-linear parameters of the basis sets in the SCF abinitio calculations is possible.
     通过对系列分子中各个原子的ξ在文献中的优化值,由因素分析式计算的值及本文中的优化值相比较表明:用原子电负性及其它参数确定自洽场从头计算中基函数的近优化的非线性参数ξ是可行的.
短句来源
     Aiming to diffusion bond intermetallic TiAl turbine to steel 40Cr axis, composite isolation diffusion bonding technology was propounded. The isolation effectiveness of the diffusion bonding technology with composite isolation layer was investigated ,and the principles of the selecting atomic radius and atomic electronegativity for the layer were found by virtue of the diffusion bondability of materials.
     以TiAl金属间化合物增压涡轮与 4 0Cr钢轴的扩散连接为背景 ,提出了复合阻隔法扩散连接工艺 ,并探讨了阻隔效应原理 ,建立了从材料的扩散连接性角度出发的原子半径、原子电负性阻隔层选择原则。
短句来源
  “原子电负性”译为未确定词的双语例句
     The shapes of the transition states and the fourring structures are obviously different because of the differences of the electron-withdrawing ability of the atoms of C,N,O,F in the CH_3CH_2OH,NH_2CH_2OH,OHCH_2OH and FCH_2OH.
     过渡态是四元环结构,由于CH3CH2OH、NH2CH2OH、OHCH2OH、FCH2OH分子中C、N、O、F原子电负性不同,四元环构型存在较明显的差异.
短句来源
     The red shift of 4I9/2→2P1/2 increases because of electronegativity of near atomic.
     由于次近邻原子电负性较小,4I9 2→2P1 2谱线红移加大。
短句来源
     Using a luminous Hg lamp as irradiator, the degradation experiments of water_soluble dye acid red 3B was carried out in the suspension system of LaMO_3. The order of photocatalytic activity is LaCrO_3
     在纳米LaMO3(M =Cr,Mn ,Fe ,Co)悬浮体系中进行了水溶性染料酸性红 3B光催化降解实验 ,其光催化氧化活性变化趋势为LaCrO3原子电负性与M离子的d电子结构有关
短句来源
     and factors of photocatalytic influence including charge transfer energy、B-O bonding energy、B atom electrongativity、valence of A and B atom、electronic conformation and doping were also discussed.
     分析了电荷转移能、B-O的结合能、B原子电负性、A、B原子价态、电子构型、掺杂等因素对催化剂光催化效率的影响。
短句来源
     (5) The charges on coordinated bonded nitrogens and the electronegativity of central atom affected OWFπ-π greatly for phthalocyanine compounds, OWFπ-π increased linearly with the increase of the charges and the electronegativity.
     (5)对酞菁类这一特殊类型的发色体,配位氮原子平均电荷和中心原子电负性对OWF_(π-π)有较大的影响,OWF_(π-π)随它们的增大而线性增大。
短句来源
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  相似匹配句对
     Using principle of eletronegativite equaligation to estimateatomic charge was put forward by Sanderson.
     用电负性均衡估算原子电荷
短句来源
     ON THE RELATIONSHIP BETWEEN ELECTRONEGATIVITY AND SOME PARAMETERS OF ATOMIC STRUCTURE
     电负性与若干原子结构参数的关系
短句来源
     Unusual Atoms
     反常原子
短句来源
     Ionic Electronegativity
     离子的电负性
短句来源
     ANTIHYDROGEN ATOMS
     反氢原子
短句来源
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  atomic electronegativity
Density Functional theory of the atomic electronegativity
      
The atomic electronegativity, identified with the electronic chemical potential of the Energy Density Functional formalism has been studied by using an approximate functional containing gradient corrections.
      
The properties considered are atomic electronegativity, ionization potential and radius; and diatomic-molecular dissociation potential and internuclear separation.
      


In this paper, a method for the systematic and quantitative evaluation of the inductive effect exerted over a certain chemical bond in the molecule by a group, from the electronegativities and the atomic radii of its constituent elements, has been presented. The constant for the inductive effect of the group thus obtained is designated as the inductive effect index of the group. It has been found that for a given reaction, the energy changes, the logarithms of the equilibrium constants, and the logarithms of...

In this paper, a method for the systematic and quantitative evaluation of the inductive effect exerted over a certain chemical bond in the molecule by a group, from the electronegativities and the atomic radii of its constituent elements, has been presented. The constant for the inductive effect of the group thus obtained is designated as the inductive effect index of the group. It has been found that for a given reaction, the energy changes, the logarithms of the equilibrium constants, and the logarithms of the rate constants can be expressed, respectively, as linear functions of the corresponding inductive effect index involved in the reaction, and that the percentages of chemical changes in the reaction, such as percent yield and conversion, give "sigmoid" curves when plotted versus the latter. These linear functions and sigmoid curves constitute a general quantitative relationship between molecular structure and chemical reactivity.

本文中提出由元素的电负性及原子共价半径两种基本常数以系统计算非共轭体系中基团诱导效应的方法,所得出的诱导效应指数与非共轭化合物在各种反应中的能量变化,平衡常数对数与速度常数对数均形成直筱关系。反应中化学变化的百分率,如产率及转化率等,则与诱导效应指数形成S形曲线。在计算方法中,共价键A—B的极性,以两成键原子的电负性分数,xA/xA+xB,及xB/xA+xB之差δ(键极性指数)表示。一键对于邻近各键上的诱导效应,以这键上的极性强度δ/r,为计算基数,其中r为键的长度。在一非共轭体系中,作用于A—B键的诱导效应,以直接或间接联结于A—B的各键的极性强度,依照远近次序相加的总和i表示: 或简写为其中1,2,3,4……代表各键联结于A—B上的次序,a是代表诱导效应传递时递减率的常数。与A—A键比较,由B原子及其所带基团对于A—B键上所产生的极性效应,以包括B原子在内的全部基团对A—B的诱导效应指数I表示: 如果分子中B,C,…等原子带有形电荷N_1,N_2…等,则除计算i值时应采用由于电荷而校正的原子电负性及共价半径外,还应加由电荷所引起的诱导效应i_+或i_-: 其中r′是带电荷的原子的共价半径;因此...

本文中提出由元素的电负性及原子共价半径两种基本常数以系统计算非共轭体系中基团诱导效应的方法,所得出的诱导效应指数与非共轭化合物在各种反应中的能量变化,平衡常数对数与速度常数对数均形成直筱关系。反应中化学变化的百分率,如产率及转化率等,则与诱导效应指数形成S形曲线。在计算方法中,共价键A—B的极性,以两成键原子的电负性分数,xA/xA+xB,及xB/xA+xB之差δ(键极性指数)表示。一键对于邻近各键上的诱导效应,以这键上的极性强度δ/r,为计算基数,其中r为键的长度。在一非共轭体系中,作用于A—B键的诱导效应,以直接或间接联结于A—B的各键的极性强度,依照远近次序相加的总和i表示: 或简写为其中1,2,3,4……代表各键联结于A—B上的次序,a是代表诱导效应传递时递减率的常数。与A—A键比较,由B原子及其所带基团对于A—B键上所产生的极性效应,以包括B原子在内的全部基团对A—B的诱导效应指数I表示: 如果分子中B,C,…等原子带有形电荷N_1,N_2…等,则除计算i值时应采用由于电荷而校正的原子电负性及共价半径外,还应加由电荷所引起的诱导效应i_+或i_-: 其中r′是带电荷的原子的共价半径;因此总的诱导效应指数是 I=i_0+i+i_±由这样计算出的诱导效应指数,可以正确推出英国学派的全部耢导效应序列及Kharasch等的脂肪基团的相对电负性序列。这指数与Taft的取代基极性常数σ~*基本上完全平行,与由其他方法算出的氢化物中氢的部分电荷也基本上平行。它与脂肪族卤化物及腈类等的电偶极矩形成良好的直线关系。这些事实都说明诱导效应指数能够定量代表有关的诱导效应。非共轭化合物中化学活性与诱导效应之间的关系,可以下式表示: E=AI+B logK=aI+b或log(K/K_0)=aI logk=a′I+b′或log(k/k_0)=a′I 其中E为反应中的能量变化及与键能有直接关系的能量性质,K为反应平衡常数,k为反应速度常数;A,B,a,b,a′,b′均为常数,其值由反应类型及反应条件决定。在很多情况下,用为基准的氢原子也包括在这种关系之内。文中列举各种类型的有机及无机化合物的几百种E,K及k以表明上述几种直线关系的普遍存在。文中讨论诱导效应指数的适用范围,指出在基团立体障碍很大与立体效应不相同的情况下,及共轭效应起主导作用,而又不恒定的情况下,诱导效应指数与化学活性之间并无上述的几种直线关系。最后文中讨论诱导效应指数的用途。一是建立一种统一的定量的诱导效应序列,二是直接表达分子结构与化学活性间的定量关系,三是验证化合物的分子结构式,四是区别分子中不同位置上同种基团的活性,五是推断某些反应的机构,并各以例说明。

Six differently 4-substituted 2, 2, 6, 6-tetramethylpiperidyl-N-oxides were synthesized and their ESR hfs constants aN determined in n-hexane and glycol respectively. It is shown that an approximate linear correlation between aN and Pauling's electronegativity x of the 4-substituent is present for both solvents, but the slopes of the aN-x straight lines are very different. Based on the EHMO calculations it is proposed that the effect of 4-substituent on aN may be caused by a kind of field effect which affects...

Six differently 4-substituted 2, 2, 6, 6-tetramethylpiperidyl-N-oxides were synthesized and their ESR hfs constants aN determined in n-hexane and glycol respectively. It is shown that an approximate linear correlation between aN and Pauling's electronegativity x of the 4-substituent is present for both solvents, but the slopes of the aN-x straight lines are very different. Based on the EHMO calculations it is proposed that the effect of 4-substituent on aN may be caused by a kind of field effect which affects the spin density (i. e., the electron distribution in the frontier orbital) and the “out of plane angle” (i. e., the hybridization of the N atom). The solvent effect is explained in terms of the EHMO calculations, too.

本文合成了六个4-位具有不同取代基(O,OH,Cl,Br,I,H)的2,2,6,6-四甲基哌啶-1-氧自由基,在正己烷及乙二醇中分别测定了它们的ESR各向同性hfs常数α_N,发现在这两种溶剂中,α_N均与取代基原子的电负性线性相关,但直线的斜率不同。EHMO计算对实验结果作出了满意的解释。

The photoelectron spectroscopy of inner shell of a-Si:(Cl,H) films deposited byglow-discharge method on graphite substrates with a temperature of 350℃ C in a SiCl_(4-_)SiH_(4-)H_2 mixture has been investigated using Mg K_α X-ray as an excitation source.Ithas been shown that Cl plays merely a role of compensating the dangling bonds of Si,and no doping effect has been found in the films.The chlorine-induced Si 2p chemicalshift is 1.1±0.1 eV determined by decompositing the Si 2p photoemission peak.Thisvalue is...

The photoelectron spectroscopy of inner shell of a-Si:(Cl,H) films deposited byglow-discharge method on graphite substrates with a temperature of 350℃ C in a SiCl_(4-_)SiH_(4-)H_2 mixture has been investigated using Mg K_α X-ray as an excitation source.Ithas been shown that Cl plays merely a role of compensating the dangling bonds of Si,and no doping effect has been found in the films.The chlorine-induced Si 2p chemicalshift is 1.1±0.1 eV determined by decompositing the Si 2p photoemission peak.Thisvalue is in good agreement with the consideration of electronegativity if the singly bon-ded Si-Cl exists without the presence of Si-Cl_2,Si-Cl_2 and Si-Cl_4 configurations in suchfilms.The analysis of the Cl 2p photoemission spectrum reveals that there is only onesingle configuration of Chlorine,i.e.Si-Cl bond.This means that no molecular chlorineexists in a-Si:(Cl,H).It is suggested that the chlorinated amorphous silicon should bea promising material.

利用 Mg Ka X射线作为激发源,对 a-Si:(Cl,H)薄膜进行了 PESIS研究.样品是采用辉光放电方法在SiCl_4-SiH_4-H_2混合气体中,当石墨衬底温度为350℃时生长的.实验发现,薄膜中的Cl只起补偿 Si悬挂键的作用,不起掺杂作用.对Si 2p光电子峰进行分解,得到Cl引起Si 2p能级的化学位移为 1.1± 0.1eV.根据原子电负性的考虑,认为在 a-Si:(Cl,H)薄膜中,只存在 Si-Cl单键结合,不存在 Si-Cl_2、Si-Cl_3和 Si-Cl_4的结合形式.对Cl 2p光电子峰的分析结果表明,在这种薄膜中,Cl只有一种化学形态,即Si-Cl结合态,不存在分子Cl_2.

 
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