双自由基

不同共轭桥的氮氧双自由基分子NLO性质的DFT研究

DFT study on nonlinear optical properties of nitroxide diradical with different conjugated bridge

采用对称性破缺（BS）的非限制性方法揭示了双自由基分子的磁相互作用。

The broken symmetry unrestricted formalism has been employed to reveal the magnetic interactions of diradical molecules .

双自由基CF2与O3的反应机理

The Reaction Mechanism of the Biradical CF_ 2 and O _3

CH2SH与NO2双自由基反应机理的理论研究

Theoretical Study on the Biradical Reaction Mechanism of CH_2SH with NO_2

双自由基CH燃烧反应机理的研究

A theoretical study of the reaction mechanism of combustion of the bi-radical CH

双自由基CH2与O3反应机理的理论研究

A Theoretical Study of the Reaction Mechanism of the Biradical CH 2 and O 3

双自由基体系的磁性特征可采用磁交换耦合常数（J）来表征。

The magnetic characters of these diradical structures are represented with the magnetic exchange coupling constant ( J ) .

当双自由基连接在喹啉的相邻奇数个C或N原子位置时，体系具有高自旋基态，表现铁磁耦合。

When two radicals are linked to the even number of carbons or nitrogens site of the quinoline , all the molecules corresponded to ferromagnetic coupling and possessed high-spin ground states .

这些新的发展，使杂化CC方法有望成为研究势能面和双自由基性质分子的有效手段。

With these new developments , the hybrid CC methods are expected to become promising tools for studying potential energy surfaces and molecules with diradical characters .

应用量子理论从头算和密度泛函理论（dft）对双自由基ch（x2∏）与o2（x3∑g-）的反应机理进行了研究。

Using the density function theory ( DFT ) and ab initio calculation , the reaction of CH radical with O2 was studied .

一般X-/X（X代表模型化合物）的标准还原电势比X2-/X-要更负一些，但在能够形成双自由基阴离子的模型化合物中却相反。

Generally , standard reduction potential of X - / X ( X denotes model compounds ) are more negative than that of X2 - / X - , but for the model compound which forms biradical anions , just the reverse .

我们采用了完全活性空间自洽场方法（CASSCF）对这些双自由基体系进行了计算以确定其自旋状态。

The complete active space self-consistent field ( CASSCF ) calculations have been preformed to these systems to clarify the spin states of them .

NorrishⅡ型光化学反应是指含有γ-H的羰基化合物在光照条件下发生γ-H迁移，生成1,5-双自由基化合物，随之C-C键断裂形成烯烃或酮。

Norrish ⅱ type of photochemical reaction with γ - H refers to carbonyl compounds in the light occurs γ - H migration to produce 1 , 5 - double radical compounds , followed by C - C bond cleavage to form olefins and ketones .

经计算研究表明：1,3-环己二烯与丙烯生成exo和endo产物的有利途径为经过一个双自由基中间体的分步过程，由丙烯端位碳原子先进攻的分步过程最为容易。

The third is concerted one . The theoretical study results show that the favorite exo and endo reaction paths of 1,3 - cyclohexadiene with propylene are the stepwise processes via biradical intermediates , in which the terminal carbon of propylene attacks 1,3 - cyclohexadiene at the first step .

以杂环做端基的高自旋双自由基分子的理论研究

Theoretical design of high-spin biradical molecules with heterocycles as end groups

以喹啉为耦合单元双自由基体系的理论研究

Theory study on biradical systems with quinoline as coupling unit

含杂环并具有高自旋基态的双自由基体系的理论设计

The design of novel biradicals with high spin ground state possessing heterocycles

有机双自由基体系的磁性耦合规律磁场对有机电致发光的影响

Magnetic Coupling Laws of Organic Biradicals Magnetic field effects on organic electroluminescence

在误差范围内，估算值与文献值相符.作者还估算了文献上未发表过的两个数据：双自由基（？）

The estimation value and literature one are identical within the range of error .

大气臭氧损耗中双自由基反应机理的量子化学研究

The Quantum Chemistry Studies or the biradical Mechanism of Destroying Ozone in the Atmosphere

沿着反应路径找到了2个T1/S0势能面交叉点，其结构都类似于双自由基。

The two-diradical T_1 / S_0 intersystem crossing points were located along the reaction path .

这表明双自由基在接枝到石墨烯表面之后，仍能够引发自由基聚合。

It indicates that the diradicals can still initiate radical polymerization after grafted onto graphene .

对嘧啶的邻、间、对位双自由基体系的自旋耦合规律的研究

Study on the spin coupling rules of o , m , p - pyrimidine and its derivatives biradicals

构象对同位乙烯双自由基体系基态自旋多重度及其稳定性影响的理论研究

Theoretical Studies on Effect of Conformation on the Spin Multiplicity Ground State in Parity Ethylene Type Biradical System and Stability

在非极性溶液中，直接形成了1，4&双自由基中间体，在产物中产生了极化效应。

In nonpolar solvent , benzene , 1,4-biradical intermediates are formed directly , which lead to the observation of strong CIDNP effects .

双自由基体系的磁耦合相互作用由分子间相互作用控制（氢键、静电相互作用和自由基耦合）。

The magnetic coupling interactions of the diradical systems are controlled by intermolecular interactions ( H-bond , electrostatic repulsion , and radical coupling ) .

本文中，笔者对CH3SH与原子和双原子自由基的反应进行了综述.较高温度下表面还会存在c（2×2）和三聚体等亚稳态结构；

Some reactions of CH_3SH with single atoms and two-atom radicals were reviewed . Besides this , trimers and c ( 2 × 2 ) metastable structures are observed on the surface at different temperature as well as two-dangling-bond single atoms .

含硫双原子自由基共振增强多光子电离光谱研究基于谱域光学多普勒层析技术的绝对速度测量

Study on Sulfur-containing Diatomic Radicals by REMPI Spectroscopy ; Absolute Velocity Measurement by Spectral Domain Optical Doppler Tomography

用密度泛函方法（DFT）研究了亚甲基环丙烷与1,3-双羰基化合物自由基不对称环加成反应的机理。

In the present work , the density functional theory ( DFT ) is employed to study the mechanism of the asymmetrical annular-addition of methylenecyclopropanes ( MCPs ) with 1,3-dicarbonyl compound radicals .

槲皮素及其单糖苷异槲皮素，双糖苷芦丁抗自由基构效关系研究

Structure-effect Relationship of Anti-free Radical Effects of Quercetin and Its Monoglycoside Isoquercetin and Diglycoside Rutin