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transition state theory
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  过渡态理论
    The enthalpy△H, free energy △G, equilibrium constant K, and reaction rate constant k (T) in Eyring transition state theory of cyclopropylsilylene C3H5SiH have also been calculated.
    在此基础上得到了重排反应的热焓△H,自由能△G和平衡常数K,用Eyring过渡态理论计算了反应的速度常数k(T),应用Woodward-Hoffmann规则讨论了环丙基硅烯重排反应过程中端基的旋转机理.
短句来源
    The reaction mechanism of 8-dimethyl-7-methoxy-5-ethenyl-nonanenitrile oxide cycloaddition has been studied with the molecular orbital AM1 method and transition state theory.
    用过渡态理论和AM 1方法 ,对 8-二甲基 - 7-甲氧基 - 5 -烯 -壬腈氧化物分子内环加成反应机理进行了研究 .
短句来源
    Based on the quantum chemical study of the SiH insertion reactions with H2O and H2S, the statistical thermodynamics and Eyring transition state theory with Wigner correction are employed to compute the thermodynamic functions, equilibrium constants, A factors and rate constants of the two reactions in the temperature range 200~2000 K.
    在量子化学对SiH与H2O和H2S反应计算的基础上,运用统计热力学和Wigner校正的Eyring过渡态理论,计算了上述两反应在200~2000K温度范围内的热力学函数、平衡常数、频率因子A和速率常数随温度的变化。
短句来源
    The rate constant of the reaction calculated by using the improved canonical variational transition state theory(ICVT) was in agreement with that of the experimental value in the temperature range of 1300—2100K.
    在1 300~2 100 K范围内运用改进的变分过渡态理论(ICVT)计算出的该反应速率常数与实验结果一致.
短句来源
    The rate constants of the reactions were evaluated by means of the classical transition state theory, the canonical variational transition state theory, and canonical variational transition state theory incorporating small-curvature tunneling correction in the temperature range of 200~2000 K.
    利用经典过渡态理论(TST)与变分过渡态理论(CVT)分别计算了各反应在200~2000K温度区间内的速率常数kTST和kCVT,同时获得了经小曲率隧道效应模型(SCT)校正后的速率常数kCVT/SCT.
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  过渡状态理论
    The effects of β methyls and β ethyls on the isomerization reaction of porphine are studied by using AM1 MO method and transition state theory.
    用 AM1MO方法和过渡状态理论研究了 β-甲基和 β-乙基对卟吩异构化反应的影响 .
短句来源
    The reaction mechanism of 7-methoxy-5-ethenyl-octanitrile oxide cycloadditions have been studied with the molecular orbital AM1 method and transition state theory. The result showed that the titled compound generates the two stereoisomers(P a and P s)via transition states TS a and TS s respectively. The stereoselectivity was determined by the ratio of the rate constants of two reactions.
    用过渡状态理论和量子化学 AM1方法 ,对 7-甲氧基 -5 -烯 -辛腈氧化物环加成反应机理进行了研究 ,结果表明 ,存在得到 2种产物的平行反应 ,由于 2个反应的速率常数比相差不大 ,得到反式产物和顺式产物比例为 70∶ 30 ,与实验产率比值 5 8∶ 4 2相比 ,结果基本一致 .
短句来源
    The effects of m ( p nitrophenyl), m phenyl and m ( p methylphenyl) on the isomerization reaction of porphine are studied by using AM1 MO method and transition state theory.
    用AM1MO方法和过渡状态理论研究了meso 对硝基苯、meso 苯和meso 对甲苯对卟吩异构化反应的影响 .
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  “transition state theory”译为未确定词的双语例句
    The reaction mechanism of the enantioselectivity in oxazaborolidine catalyzed reductions of phenyl ethyl ketone has been studied by using AM1 method and transition state theory. The results show that the boron catalyzed reactions consist of two similar parallel reactions in which the reactants( R ) of the title compound and boron catalyst generate the enantiomers(P R and P S ) via intermediate compounds IC( R ) and IC( S ) and transition states TS R and TS S , respectively.
    用 AM1方法研究了唑硼烷催化苯基乙酮还原反应的对映体选择性机理 ,结果表明 ,在此硼催化剂的作用下 ,苯基乙酮还原的对映体产物主要是 R构型 ,其主要原因是两种对映体的催化过渡态的活化能相差较大所致 .
短句来源
    The reaction mechanism of the enantioselectivity in oxazaborolidine-catalyzed reductions of diphenyl diketohexane has been studied with the molecular orbital AM1 method and transition state theory. The results show that the boron-catalyzed reactions consist of two similar parallel reactions in which the reactants(R) of the title compound and boron-catalyst generate the enantiomers(P R and Ps)via intermendiate compounds IC(R) and IC(S) and transition states TS R and TS s respectively.
    本文用量子化学AM1方法研究了二苯基已二酮在唑硼烷催化还原下的对映体选择性反应机理 ,结果表明 ,在此硼催化剂的作用下 ,二苯基已二酮的还原对映体产物主要是R构型 ,其主要原因是两种对映体的催化过渡态的活化能相差较大所致 .
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  transition state theory
The rate constants were not in any disagreement with transition state theory.
      
The translational and rotational motions of molecules were described in terms of the transition state theory for nonideal reaction systems, which took into account the influence of neighboring molecules on the height of the activation barrier.
      
The migration of particles is described in terms of the transition state theory.
      
This dependence is difficult to explain in the framework of the accepted transition state theory.
      
A variant of the Kac-Zwanzig model is used to test the prediction of transition state theory (TST) and variational transition state theory (VTST).
      
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The reaction path of the reaction CH3+OH→CH2+H2O is traced by Fukui's theory of intrinsic reaction coordinate using ab initio MO method with gradient technique. Furthermore, the dynamical properties along the reaction path and CVT (canonical variational theory) rate constants with correction of tunneling effect are investigated by reaction path Hamiltonian theory and variational transition state theory. The results show that the effects of CVT method are notable and the correction of tunneling effect is...

The reaction path of the reaction CH3+OH→CH2+H2O is traced by Fukui's theory of intrinsic reaction coordinate using ab initio MO method with gradient technique. Furthermore, the dynamical properties along the reaction path and CVT (canonical variational theory) rate constants with correction of tunneling effect are investigated by reaction path Hamiltonian theory and variational transition state theory. The results show that the effects of CVT method are notable and the correction of tunneling effect is also notable.

用从头算UHF/6-31G方法计算CH3+OH→CH2+H2O的反应途径,在此基础上计算沿反应途径的动态学性质及正则变分过渡态理论的速率常数,同时进行隧道效应的校正。结果表明,变分过渡态方法和隧道效应校正对该反应体系效果明显,其中小曲率近似的隧道效应校正效果更好一些。

The intrinsic reaction coordinate(IRC)of the F shift rearrangement reaction are traced at the SCF MO/STO-3G level.Along the IRC,the vibrational frequencies of normal modes and the coupling constants(Bk,f,)between the IRC and other normal modes are calculated.According to conventional transition state theory,variational transition state theory and tunneling corrections,the reaction rate constants of this rearrangement reaction are obtained. In addition,the vibrational state distributions of...

The intrinsic reaction coordinate(IRC)of the F shift rearrangement reaction are traced at the SCF MO/STO-3G level.Along the IRC,the vibrational frequencies of normal modes and the coupling constants(Bk,f,)between the IRC and other normal modes are calculated.According to conventional transition state theory,variational transition state theory and tunneling corrections,the reaction rate constants of this rearrangement reaction are obtained. In addition,the vibrational state distributions of this reaction are investigated under different energies by using the semiclassical perturbation(SCP)approximation and the infinite order sudden(IOS)approximation.The calculated results show that when the reaction coordinate S>0 the magnitude of coupling constants(Bk,f,)will notably affected the distribution probabilities of vibrational states of the product.

用从头算方法,获得了氟迁移重排反应的内禀反应坐标(IRC).沿着IRC,计算了各简正模所对应的频率(ω)以及沿IRC运动与垂直于IRC运动的简正模之间的耦合常数(Bk,f);根据传统过渡态、变分过渡态理论及相应的隧道效应校正,计算了本反应的反应速率常数;使用统一的半经典微扰和无限级突然近似(SCP-IOS)理论,得到了在一定能量下产物的振动态分布.结果表明在过渡态后Bk,f的大小直接影响产物振动态的几率分布。

The regioselectivity of intramolecular N-4-hexenyl nitrone cycloaddition has been investigated by AMI MO method and transition state theory. Two isomeric products and corresponding transition states were located by energy gradient technique. The ratio of the rate constants of these two parallel reaction (kb/ka) is calculated to be 25.46, which is in good consistence with experiments. In comparison of this ratio with that of N-4-pentenyl nitrone cycloaddition, which is 1.21, it is realized that...

The regioselectivity of intramolecular N-4-hexenyl nitrone cycloaddition has been investigated by AMI MO method and transition state theory. Two isomeric products and corresponding transition states were located by energy gradient technique. The ratio of the rate constants of these two parallel reaction (kb/ka) is calculated to be 25.46, which is in good consistence with experiments. In comparison of this ratio with that of N-4-pentenyl nitrone cycloaddition, which is 1.21, it is realized that N-5-methyl substituent changes the regioselectivity notably. The main reason is that the electronic effect of N-5-methyl makes the activation enthalpy of reaction b reduced and the configuration change by introducing an N-5-methyl group makes the activation entropy of reaction b increased.

N-烯基硝酮分子内环加成反应可能得到联桥式和氧桥式两种产物.对于N-4-戊烯基硝酮的分子内环加成反应,碳桥式与氧桥式产物的产率分别为47%和23%,约为2:1.当N-5位上的一个H被甲基取代后(即N-4-已烯基硝酮〕.却主要得到碳桥式产物,产率高达95%以上.可见,N-5-甲基的增加使得区域选择性发生了很大的变化.本文用AM1 MO方法和过渡状态理沦研究N-4-己烯基硝酮分子内环加成反应的机理,计算两个平行反应(a,b)的速率常数的比值,得到与实验吻合的结果.计算结果还表明,由于N-5-甲基的电子效应,使得反应b的活化焓降低,同时,N-5-甲基引起的构型变化,使得反应b的活化熵增高(绝对值变小),这使得k_b/k_a值明显增长,是区域选择性发生较大改变的原因.

 
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