电子异构体

The results showed that the ligand DBM was coordinated to the metal ions acting as the enol form isomer, the main absorption peaks of the ligands in IR, UV spectra were bathochromic due to the influence of chelating effect.

研究表明：配体DBM以烯醇式异构体与金属离子螯合，受螯合效应的影响，配体的IR、UV特徵吸收峰均发生红移，染料在540nm~400nm近紫外区有强烈的电子吸收。

The results indicate that thermal stabilities and decomposition mechanisms of the title compounds derived from the BDE, Ea and static electronic parameters are basically consistent. Homolysis of the N—NO2 bond is the initial step in the thermolysis of the title compounds, the meta-isomers are more stable than the para-isomers, and the ortho-isomers are the most sensitive.

结果表明，由BDE、Ea和静态电子结构参数推断的标题物热稳定性和热解机理的结论基本是一致的，N-NO2键均裂是标题物的热解引发步骤，间位取代异构体较对位取代异构体稳定，而邻位取代的异构体稳定性最差。

B3LYP /aug-cc-pvDZ level of theory is applied to study the geometric structures, hyperconjugation and exchange repulsion of 13 isoelectronic equivalents of benzene obtained by successive replacement of CH groups by nitrogen atoms in benzene. More attention is paid to discussing how the energetic properties change upon the number of N atoms.

采用密度泛函理论的B3LYP方法在aug-cc-pvDZ基组上研究了13种苯及其含氮等电子体化合物的分子结构、能量和异构体相对稳定性，重点考察了含氮量对化合物含能性质的影响。

B3LYP/aug-cc-pvDZ level of theory is applied to study the geometric structures, hyperconjugation and exchange repulsion of 13 isoelectronic equivalents of benzene obtained by successive replacement of CH groups by nitrogen atoms in benzene.

采用密度泛函理论的B3LYP方法在aug-cc-pvDZ基组上研究了13种苯及其含氮等电子体化合物的分子结构、能量和异构体相对稳定性，重点考察了含氮量对化合物含能性质的影响。

Meanwhile, the isomer with a larger change of dipole moment has larger value of the first hyperpolarizability during the charge-transfer process.

5， 6， 7顶点双取代碳硼烷桥连分子受推拉电子基的影响，5， 6， 7顶点碳硼烷的构型发生一定变化，碳硼烷中两个C原子间的距离变长；同时碳硼烷中两个C原子取代位置的不同，影响了分子的稳定性和极化率，取代基团与碳硼烷中成键数较低的C原子相连的异构体，稳定性较好且具有大的极化率； 5，6，7顶点双取代碳硼烷桥连分子形成一维结构有利于分子内电荷转移，在电荷转移过程中偶极矩变化较大的体系，其二阶NLO系数也较大。

Several transient compounds were synthesized by the homo- and heterogeneous reactions of reactive halogen compounds, In-situ ultraviolet photoelectron spectroscopy and photoionization mass spectroscopy as well as theoretical calculations were used to study their molecular structures, stability and molecular orbital properties, their electronic structures and geometric structures were obtained for the first time; Simultaneously, the electronic structure and thermal dissociation of acetyl peroxynitrate and trifluoroacetyl peroxynitrate which have great importance in the atmospheric chemistry were studied; The substituent effects of series of halopyridines and halothiophenes were studied by the ultraviolet photoelectron spectroscopy method for the first time. The atmospheric chemical reaction between peroxyacetyl radicals with IO radicals as well as the dissociation of the most stable isomer of CH3COIO3 were calculated by density functional theory, it was found that the CH3COOIO2 isomer may be act as a new reservoir of inorganic iodine in the stratosphere.

通过活性卤素的系列均相与非均相化学反应合成了几种瞬态物种，采用原位紫外光电子能谱和光电离质谱结合量子化学理论计算对化合物的分子结构、稳定性以及分子轨道特性进行了研究，首次获得了这些物种的电子结构和几何结构的信息；同时研究了大气中有重要作用的乙酰过氧硝酸酯和三氟乙酰过氧硝酸酯的电子结构性质及热解过程；采用紫外光电子能谱手段首次研究了系列卤代吡啶和噻吩的取代基效应；通过量子化学理论计算研究了乙酰基过氧自由基与IO自由基的大气化学反应及其最稳定异构体CH3COOIO2的解离，发现该物种可能是无机碘化合物在平流层中的储库物种。

RESULT: 1.Ouabain act on lens sodium-pump,under the LM,lens anterior capsular membrane discontinuous,epithelium cells clustered,occluding zonule seperated,lens fiber layers fractured.Under the EM,cells totally hollowed,mitochondria swelling,myelin figure appeared.RT-PCR examine the expression condition of αsubunit of sodium pump on mRNA level,α1、α2 and α3-isoform are all decreased.2.Digoxin act on lens sodium-pump,under the LM,lens cell oedema,linkage distructed,extensive exfoliation.Under the EM,plasma appeared little half-transparant hollow region,mitochondria swelling and ridge disappeared. RT-PCR examine,α1、α2 and α3-isoform are all decreased.3.Amphotericin B act on lens sodium-pump,under the LM,lens epithelium cells linked tightly,arranged in-line,lens fiber layers arranged tightly and regularily.Under the EM,abbundant cellular organes,exuberant cells function indicated. RT-PCR examine the expression condition of αsubunit of sodium pump on mRNA level,α1 and α3-isoform are increased significantly,demonstrated isoform-specific action.4D-thyroxine act on lens sodium-pump,under the LM,lens plasmalemma integrated,cells arranged tightly and regularily.Under the EM,nucleus fission appeared,desmosome half-desmosome and tensile microfilaments linked the cells. RT-PCR examine,α2 and α3-isoform are increased, also demonstrated isoform-specific action.5.Vitamin E act on lens sodium-pump,under the LM,lens anterior capsular membrane continuous and smooth,epithelium cells tightly linked,lens fiber layers appearede hollow region occasionally.Under the EM,lateral membrane high density belt appeared,abundant nucleolus. RT-PCR examine,onlyα1-isoform are increased, demonstrated significantly isoform-specific action.6.DMSO act on lens sodium-pump,under the LM,lens anterior capsular membrane slightly thicker,cells linkage partly distructed.Under the EM,plasmalemma denaturation,mitochondria swelling.RT-PCR examine,α1、α2 and α3-isoform are all altered slightly and haven't significant meanning.

结果：1、哇巴因作用于晶状体钠泵后，光镜下晶状体前囊膜断裂、上皮细胞聚积、闭合连接分离、纤维板层裂隙，电镜下全层细胞空泡化、线粒体肿胀出现髓样结构，RT-PCR法检测晶状体钠泵α亚单位α1、α2及α3三种重整异构体在mRNA水平的表达均减弱。2、地高辛作用于晶状体钠泵后，光镜下晶状体细胞水肿、细胞连接破坏、广泛剥离，电镜下胞质见少许半透明空化区、线粒体肿胀嵴消失，RT-PCR法检测晶状体钠泵α亚单位α1、α2及α3三种重整异构体在mRNA水平的表达均减弱。3、两性霉素B作用于晶状体钠泵后，光镜下晶状体上皮细胞紧密连接、线状排列、纤维板层紧密规整，电镜下细胞器丰富、细胞功能旺盛，RT-PCR法检测α1及α3表达显著增强、具有一定的重整异构作用特异性。4、D甲状腺素作用于晶状体钠泵后，光镜下晶状体质膜完整、细胞排列紧密规整，电镜下胞核见分裂像、细胞间有桥粒、半桥粒及张力微丝，RT-PCR法检测α2及α3表达均增强、亦有一定的重整异构作用特异性。5、维生素E作用于晶状体钠泵后，光镜下晶状体前囊膜连续光滑、上皮细胞紧密连接、纤维板层偶见空化，电镜下囊侧膜内有高电子密度带、细胞核仁丰富，RT-PCR法检测仅有α1的表达显著增强、具有极强的重整异构作用特异性。6、二甲基亚砜作用于晶状体钠泵后，光镜下晶状体前囊膜轻度增厚、细胞连接部分破坏，电镜下质膜变性、线粒体肿胀，RT-PCR法检测晶状体钠泵α亚单位α1、α2及α3三种重整异构体在mRNA水平的表达无显著改变。

The equilibrious geometries and electronic structures of possible isomers of Si4N4 clusters are studied by using density functional theorywith basis sets 6-31G*.17 possible isomers are obtained.

用密度泛函理论中的杂化密度泛函B3LYP方法，在6-31G的水平上对Si4N4团簇的可能结构进行了几何结构优化和电子结构计算，得到了可能的17个异构体。

All of the possible 21 isomers for C_77N~+, an isoelectronic molecule of C_78, were investigated by the INDO methods based on C_78(C_2V).

用INDO系列方法对C78(C2V)的等电子体C77N+的所有21种可能异构体进行系统的理论研究。

The electronic spectra of C70H2 have been studied, of which the characteristic absorptions are consistent with the experimental results.

在此基础上预测C70F2和C70Cl2的稳定性和电子光谱，表明C70F2四种异构体的稳定性顺序与C70H2一致，而C70Cl2则以21， 42-异构体最为稳定。

With Death guitarist Schuldiner adopting vocal duties, the band made a major impact on the scene.

随着死亡的吉他手Schuldiner接受主唱的职务，乐队在现实中树立了重要的影响。

But he could still end up breakfasting on Swiss-government issue muesli because all six are accused of nicking around 45 million pounds they should have paid to FIFA.

不过他最后仍有可能沦为瑞士政府&议事餐桌&上的一道早餐，因为这所有六个人都被指控把本应支付给国际足联的大约4500万英镑骗了个精光。