偶合常数

二键连原子间核自旋偶合常数的理论研究

Theoretical Study on the Spin-spin Coupling Constant of Indirectly Bonded Atoms

研究和讨论了不等价的二烷基~1H、~（13）C化学位移和磷碳偶合常数与立体化学的关系。

Stereochemical dependence of 1H , 13C chemical shifts in unequal dialkyl groups and 31P 13C spin-spin coupling constants were studied and discussed .

基于化学位移及偶合常数讨论了丁基及各杂环基与锡的键合性质，丁基~（13）C谱显示，锡对丁基的影响是电正性取代诱导效应。

Butyl ￣( 13 ) C data indicated that the influences of tin on butyl group is an electropositive inductive effect .

NMR偶合常数的从头算级别自然杂化轨道研究

Studies on the nuclear spin-spin coupling constants by using ab initio natural hybrid orbitals

卤代甲烷偶合常数~1J（CH）的研究

Studies on the Coupling Constants ~ 1J_ ( CH ) of Halogen Substituted Methane

本文借助最大重迭杂化轨道理论研究了卤代甲烷系列分子的NMR自旋-自旋偶合常数和核四极偶合常数与结构的关系。

The maximum overlap method was used to study the relationship between the spectral properties and molecular structure in the halomethanes .

得到了化学环境极为类似的两芳环质子在不同溶剂中的NMR谱线归属和偶合常数。

The 1H-1H coupling constants and the assignment of 1H NMR spectral lines of protons with extremely similar chemical envelopments were obtained .

计算了[TOP·]-和[TOP·]+自由基中H原子（aH）ESR谱的各向同性超精细偶合常数，计算值和实验值吻合得很好。

The ESR isotropic hyperfine coupling constants on the H atoms ( aH ) of the radicals were calculated and were found in good agreement with the experiments .

采用BP神经网络研究C-F键核自旋偶合常数

Calculation of Nuclear Spin-Spin Coupling Constants of C-F Bonds by A Nonlinear Model and Back Propagation ( BP ) Neural Network Analysis

反式-PtHL2X配合物中Pt&H核自旋偶合常数的量子化学计算

The Quantum Chemical Calculation of Nuclear Spin Coupling Constants between Platinum and Hydrogen in trans-PtHL_2X Complexes

经IR、1HNMR和元素分析表征，并用2DNMR1H-1Hcosy记录了2个化合物中不同取代基苯环上所有质子的化学位移和相关-自旋偶合常数，对谱线的归属作了指认。

The chemical shifts and spin-spin-coupling constant of protons on the different benzene rings of the two title compounds were recorded on 2D NMR 1H-1H COSY , and the attribute of the peaks was specified .

在计算CH核白旋-自旋偶合常数的新公式及其与CH伸缩频率之间的关系的基础上，得出了计算CH伸缩频率的新的一般关系式。

As a result of earlier interest in the calculation of the C-H nuclear spin-spin coupling constants and its correlation with the C-H stretching frequencies in hydrocarbons and heterosubstituted hydrocarbons , a novel general relationship for the calculation of the C-H stretching frequencies is proposed in this paper .

通过NOE效应，偶合常数，H／D交换速率表征和定位二级结构和疏水域，计算两面角φ和螺旋形成几率。

From NOE constraints , coupling constants and H / D exchange rates , the secondary structure and hydrophobic region were located and characterized , and the dihedral angle φ and probability of helical formation were also calculated .

利用本程序可以根据振动光谱实验数据（振动基频，同位素频移，Coriolis偶合常数等）方便地计算出力常数。

With the program the vibrational force constants can be calculated conveniently by use of the experimental spectra data such as the fundamental . vibrational frequencies , the isotope shift data and the Coriolis coupling coefficients .

应用相敏HMQC和HSQC谱准确测定异核碳-氢偶合常数

Accurate Measurements of Heteronuclear ~ ( 13 ) C - ~ 1H Coupling Constants by Phase-sensitive HMQC and HSQC Spectra

利用质子COSY-45来确定土槿皮酸类衍生物偶合常数的相对符号

Determination of Relative Signs of Scalar Coupling Constants in Pseudolaric Acid Derivatives by ~ 1H COSY-45

并用INDOR技术和自旋模拟程序等确定了~1H化学位移和偶合常数。

With the aid of techniques of INDOR and spin simulation programs etc. , the ~ 1H chemical shifts and coupling constants have been determined .

测取了分子中各磁性核之间的偶合常数，并依靠这些数据解释了有关谱峰的形状特点；

The coupling constants between mag-netical nuclei were measured , by which the related peaks'shape was explained .

选择性激发技术在偶合常数精确测量中的应用

Application of selective excitation NMR technique with Gaussian soft pulse to the accurate measurement of J coupling constants

核自旋偶合常数的计算Ⅵ.取代苯质子偶合常数的加和性

The Calculation of Nuclear Spin-Spin Coupling Constants ⅵ . The Additivity of the Proton Coupling Constants in Substituted Benzenes

建立了偶极矩、核四极矩偶合常数中的场梯度及晶体非线性光学系数的近似理论表达式。

Approximate theoretical expressions are given for dipole moment , field gradient at the nucleus , and nonlinear susceptibility of crystals .

目前，化学位移与核自旋偶合常数的实验测量值已经非常精确，量子化学从头算方法也有了较大的进展。

By now , experimental values of chemical shifts have been very accurate and ab initio methods have also been greatly developed .

本文探讨了简单分子（离子）中隔一个化学键的偶合常数~1J与某些原子参数和结构参数（如原子序、电负性和键长等）之间的关系。

The dependence of the directly bonded coupling constants 1J on some atomic and structural parameters ( e.g. atomic order , electronegativity and length of bond etc. )

借助于偏共振技术、质子噪声（宽带）去偶、取代基化学位移加合规则以及模式化合物比较，确定了各峰的化学位移和一键、二键及三键偶合常数。

With the aid of the techniques of proton off-resonance decoupling , broad band decoupling , and the substituent chemistry shift additivity rules and by the model compound comparison , the chemical shifts and coupling constants of all peaks observed have been determined .

选择了10个含磺酸基团的化合物作为相转移催化剂，测定其在H2O／CH2COOH－CH3COONa／ClCH2Cl体系中的亲电偶合反应速率常数。

Ten sulfo-group containing compound were tested whether they could be used as the phase transfer catalyst ( PT CS ) for the electrophilic substitution in the solution of H2O / CH3COONa-CH3COOH / ClCH2Cl by measuring the coupling reaction rate constant .

继前文测定了成染料成色剂、DIR和DIAR成色剂与QDI的偶合反应的速率常数的基础上，本文进一步研究了DIR和DIAR成色剂对染料影像形成的主反应的作用。

Based on the rate constants of the reaction of dye-forming coupler , DIR coupler and DIAR coupler with QDI respectively , the effects of DIR or DIAR on the essential reaction of dye image formation were investigated .

本文还分别测定了彩色显影剂CD-2和CD-4的氧化产物在明胶层中的扩散系数以及它们分别与水溶性成色剂WC-1的偶合反应的速率常数。

This combination of experiments with the given model has been used to find the diffusion coefficient of QDI and the rate constant of the coupling reaction in the gelatin layer .