电子光谱

B（C2H5）2q及其衍生物电子光谱性质的密度泛函理论研究

DFT Study on Electronic Spectrum Property for B ( C_2H_5 ) _2q and Its Derivatives

CH3和CN取代8-羟基喹啉电子光谱性质的含时密度泛函理论研究

TD-DFT study on electronic spectrum property for the CH_3 and CN derivatives of 8-hydroxyquinoline

C（77）N~+异构体的稳定性和电子光谱研究

Stabilities and Electronic Spectra of C_ ( 77 ) N ~ + Isomers

酞菁和八x杂类酞菁电子光谱的量子化学解析

The Dissection of Quantum Chemistry for Electronic Spectra of Phthalocyanine and Eight-x-Phthalocyanine

电子光谱研究表明：目标配合物与DNA可发生一定的插入作用。

The result of electron spectrum showed that there were intercalations between complexes and DNA .

C（60）-P-苯并咪唑衍生物分子结构和电子光谱的理论研究

Theoretical study on the electronic structure and geometry of the derivatives of benzimidazole-C_ ( 60 ) - P

C（59）O的结构、电子光谱及NMR谱的理论预测

Theoretical Prediction of C 59 O ′ s Structure , Electronic Spectra and NMR Spectra

延伸PVA膜法中电子光谱的三维解析

Tridimensional Analysis of the Electronic Spectra in the Method of Stretched PVA Film

假四面体（C（2v））钴（Ⅱ）配合物电子光谱的强场处理

Strong field approach for electronic spectra of pseudo-tetrahedral co ( ii ) complexes

Cu（TTA）2的电子光谱研究

Study on The Electronic Absorption Spectrum of Cu ( TTA ) _2

六元环硼氮烷对称取代方酸的电子光谱和非线性光学性质的DFT研究

DFT Studies on Electronic Spectra and Nonlinear Optical Properties of Symmetric Squaraine Derivatives Linked with Borazine

用休克尔分子轨道法研究TPP及其衍生物的电子光谱

A HMO Study on Electronic Spectra of TPP and Its Substituted Derivatives

还用含时密度泛函理论（TDDFT）方法在相同水平计算其电子光谱。

The electronic spectra have been calculated using the time dependent density functional theory ( TD DFT ) approach .

诸配合物通过层析色谱柱分离，并用元素分析、电子光谱、红外和1H核磁共振所表征。

The complexes have been isolated chromatographically and characterized by elemental analysis , electron absorption spectra , infrared spectra and1H NMR spectroscopy .

在此基础上，采用RHF／CIS方法计算其电子光谱。

On this basis , the electronic spectra have been calculated by RHF / CIS .

含氮配体过渡金属络正离子与[Ni（cdc）2]~（2-）加合物的电子光谱和电导率研究

The Electronic Spectra and Conductivities of the Adducts of Transition-Metal Complex Cations Containing Nitrogen Ligands With Bis ( N-cyanodithiocarbimato ) nikelate Anion

合成并表征了手性Salen配体1及其Zn配合物2.详细讨论了配体及配合物的电子光谱和圆二色光谱性质。

Chiral salen 1 and chiral salen Zn complex 2 were synthesized and characterized . The electronic spectra and circular dichroism spectra properties were discussed .

MALDI-TOF质谱和电子光谱技术研究人血清铁蛋白释放铁的动力学

Kinetics Study of Iron Release of Human Serum Ferritin with MALDI-TOF Mass Spectrometry and Electronic Spectrum Technology

对各化合物优化后的构型作振动分析，均未出现虚频率，在此基础上，采用CIS方法计算电子光谱，并给出了3种化合物电子光谱的波长与CIS组态数之间的关系。

For all optimized configurations , there is no imaginary frequency in vibrational analysis . On this basis , the electronic spectra have been calculated by CIS method .

H3PMo（12-n）WnO（40）·xH2O的电子光谱与电化学性质研究

Studies on Electronic Spectra and Electrochemical Properties of H_3PMo_ ( 12-n ) W_nO_ ( 40 ) · xH_2O

选用电子光谱技术研究PPF释放铁和磷酸盐全过程，发现PPF以两种不同速率途径释放铁与磷酸盐。

A complete process of iron and phosphate releasing from the PPF is observed using electron spectra technique .

HOMO和LUMO的交换改变了异构体的电子光谱的形状和激发态的性质。

The switch of HOMO and LUMO changes both the shape of electronic spectra and the nature of excitations of the isomers .

基于元素分析、红外光谱、电子光谱、ESR谱及变温磁化率等测试手段对这些异双核配合物进行了表征。

Based on elemental analysis , IR spectra , electronic spectra , ESR , molar conductance and the magnetic property measurement , these complexes were identified to be of oxamido bridged structure .

用ZINDOSOS方法对分子的电子光谱，三阶非线性极化率进行了计算。

The electronic spectrum and the third order nonlinear polarizability of this supramolecule were examined by ZINDO SOS method .

采用MALDI-TOF质谱技术研究血清混合蛋白质的组成，用电子光谱技术分析人血清铁蛋白（serumferritin，SF）释放铁的动力学过程和规律。

MALDI-TOF mass spectrometry was used to understand the compound of proteins in human serum and electronic spectrum was used to study the kinetics of iron release of the human serum ferritin .

利用电子光谱数据还计算了VO（phen）2~（2+）的晶体场参数。

The crystal field parameters of VO ( phen ) _2 ~ ( 2 + ) complex were also calculated using the electron spectrum data .

测定了合成产物和热分解后固相物质的电子光谱，实验结果表明：K3[Cr（C2O4）3]的固相合成和热分解均是氧化还原反应。

The electronic spectrums of the synthetic products and the solid phase substances after pyrolysis have also been determined . The results of the experiments indicate that the solid phase synthesis of K3 [ Cr ( C2O4 ) 3 ] and the pyrolysis are both oxidation-reduction reactions .

双层点电荷配位场（DSPF）模型在稀土络合物中的应用（Ⅰ）&Yb~（3+）有机螯合物的电子光谱

Applications of dspf model in rare earth complexes (ⅰ) & electronic spectrum of yb (ⅲ) chelate

方法采用1HNMR、电子光谱、圆二色谱、XRD、热分析等现代分析手段分别研究在水溶液和固相中的主客体化学行为。

Methods The host-guest behavior of the azo salicylaldehyde derivative with β - CD in aqueous solution and solid state was investigated by () ~ 1H NMR , electronic spectroscopy , circular dichroism ( CD ) spectroscopy , XRD , and TG-DTA .

在AM1优化构型的基础上，分别用INDO/SCI和AM1方法计算复合物的电子光谱和红外光谱。

Electronic spectra and IR spectra of complexes were calculated by using INDO / SCI and AM1 methods based on AM1 geometries .