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hydrogen shifts
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  “hydrogen shifts”译为未确定词的双语例句
     MNDO method has been empolyed to study reaotion pathways and to optimize structure of reactant, product and transition state for 1, 1 - Cl2Si2H4 pyrolysis. That reaction of 1, 1-Cl2Si2H4 pyrolysis is performed via 1, 2 hydrogen shifts and 2, 1 hydrogen shifts has been shown theoretically.
     用MNDO方法研究了1,1-二氯双硅烷的热分解反应,得到了两条反应途径及其过渡态,证明了1,1-二氯双硅烷的热分解是通过1,2-氢迁移和2,1-氢迁移实现的。
短句来源
     STUDIES ON THE KINETICS OF DECOMPOSITION OF ACYL PEROXIDE IV. DETERMINATION OF ISOMERS OF ALKYLBENZENE FROM DECOMPOSITION OF NORMAL ACYL PEROXIDE IN BENZENE AND HYDROGEN SHIFTS OF ALKYL GROUP
     脂族酰基过氧化物分解动力学的研究 Ⅳ.正构酰基过氧化物在苯中分解形成的烷基苯异构体的鉴定和烷基的氢重排
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     The 1H NMR spectra of 19 phenol compounds were analysed and studied here . The result showed that when intramolecular hydrogen bond is formed at the phenolic hydroxyl group the resonace of the para-aromatic hydrogen shifts to higher magnetic field. This shift is greater than that of the ortho-aromatic hydrogen.
     通过对19个酚类化合物~1H NMR谱的研究和分析发现,酚羟基形成分子内氢键后,使对位芳氢化学位移值向高场变化的幅度大于邻位,其差值约为0.1ppm-0.3ppm
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     That reaction of disilylene pyrolysis is performed via 1,2 hydrogen shifts has been shown theoritically.
     全参量优化了反应物及产物的平衡几何构型,找到了反应途径,获得了过渡态,并对过渡态进行了振动分析,活化能的计算值与实验值一致,从理论上证明了双硅烷通过1,2-氢迁移的热分解途径的可行性
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  相似匹配句对
     METALLIC HYDROGEN
     金属氢
短句来源
     Hydrogen Energy
     浅谈氢能
     EFFECTS OF INTRAMOLECULAR HYDROGEN BOND ON ~(13)C CHEMICAL SHIFTS OF AROMATIC RINGS
     内氢键对芳环~(13)C化学位移的影响
短句来源
     Structures of N_2...HF and vibrational freqency shifts of hydrogen fluoride
     N_2…HF的结构及其氟化氢谐振频率的变化
短句来源
     PRODUCTS OF WEIGHTED SHIFTS
     加权移位的乘积
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  hydrogen shifts
The activation energies of 1,2-hydrogen shifts in arenonium ions of the polychlorobenzenes have been calculated.
      
Calculation of the proton affinities of polychlorobenzenes and the activation energies of 1,2-hydrogen shifts in arenonium ions
      
The dependences of the proton affinity and the activation energies of 1,2-hydrogen shifts on the number of halogen atoms are found to have distinct characters for PFB and polychlorobenzenes.
      
The activation energies of the 1,2-hydrogen shifts in AI are calculated.
      
Calculation of the proton affinities of polyfluorobenzenes and the activation energies for 1,2-hydrogen shifts in their carbocat
      
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In the present work, the reaction of molecular nitrogen with mixture of Grignad reagent in excess C_5H_5MgBr and a suspension of (C_6H_6)_2TiCl_2 in ether solution at -80℃ under anaerobic condition was observed.The main factor in fluenced on the reaction are the amount and dropping rate of reduced reagent and rection time.The e. s. r. and uv-visible spectra of the reducer species and product were measured. The following mechanism of the reaction is proposed from our experimental results. where CP stands for...

In the present work, the reaction of molecular nitrogen with mixture of Grignad reagent in excess C_5H_5MgBr and a suspension of (C_6H_6)_2TiCl_2 in ether solution at -80℃ under anaerobic condition was observed.The main factor in fluenced on the reaction are the amount and dropping rate of reduced reagent and rection time.The e. s. r. and uv-visible spectra of the reducer species and product were measured. The following mechanism of the reaction is proposed from our experimental results. where CP stands for C_5H_5.The reaction of (CP_2Ti)_(1-2) with molecular nitrogen is comletely reversible and (CP_2Ti)_(1-2) is probably an active species. CP_2Ti exhibits a strong tendency to rearrange reversibly, via a ring-to-titanium α-hydrogen shift, to hydride CPC_5H_4TiH which further converts to dimeric hydride (CPC_5H_4TiH)_2 or polymeric hydride (CPC_5H_4TiH)_x. But thus process is irreversible, that is why (CP_2Ti)_(1-2) losts its activity for fixion of molecular nitrogen.

本文观察了分子氮与过量格氏试剂C_2H_5MgBr和二氯钛茂(C_5H_5)_2TiCl_2乙醚悬浮混合物在-80℃、无氧、无水条件下的反应。 由二氯钛茂不同还原价态的紫外可见光谱表明活性物质为(C_5H_5)_2Ti或[(C_5H_5)_2Ti]_2,它和N_2分子生成双核钛络合物[(C_5H_5)_2Ti]_2N_2。结合不同价态钛的顺磁共振谱和在-80℃下反应的顺磁共振谱随时间的变化,提出了固氮反应的机理,并讨论了失活的原因和影响反应进行的因素。

A study on the mass spectrometric cleavage of 1, 1—dichloro—2—ethyloxy—2—AryIolefins by metastable ions and precise mass measurement is reported. The mechanism via McLafferty rearrangement and then 1, 3—hydrogen shift is suggested.

本文报道通过亚稳离子和精确质量测定,讨论了1,1—二氯—2—乙氧基—2—芳基烯烃的质谱裂解规律。提出了主要是经过McLafferty重排,再经过1,3—氢迁移的机理。

Semiempirical MNDO calculations and ab initio SCF-MO calculations with the STO-3G,3-21G and 3-21G~* basis sets have been carried out for the isomerization and unimolecuar rea-rrangement channels of mono-thioformic acid. All optimized geometries obtained at the various levels of calculation are quite close each other, and the calculated values of thiolformic acid are in good agreement with its known experimental values. The trans-conformers are more stable than the cis-conformers in the relative stabilities....

Semiempirical MNDO calculations and ab initio SCF-MO calculations with the STO-3G,3-21G and 3-21G~* basis sets have been carried out for the isomerization and unimolecuar rea-rrangement channels of mono-thioformic acid. All optimized geometries obtained at the various levels of calculation are quite close each other, and the calculated values of thiolformic acid are in good agreement with its known experimental values. The trans-conformers are more stable than the cis-conformers in the relative stabilities. The energy differences between cis- and trans-conformers (?)lculated by using the 3-21G~* basis set are 31.8KJ/mol for thion-formic acid and 7.7KJ/mol for thiolformic acid. The classic activation energy of 1,3-intram-olecular hydrogen shift for the rearrangement of trans-thionformic aeid to trans-thiolformic acid is 210.1KJ/mol. The barrier heights of two 1,2-intramolecular hydrogen shifts for the rearrangemenhts of trans-thionformic acid and transthiol formic acid to thiohydroxy hodroxy carbene are 409.2 and 415.8KJ/mol respectively. From the results of calculation, it is shown that the path by a 1,3-hydrogen shift for the unimolecsar rearrangement of thionformic acid to thiolformic acid is much more favourable in energy than that by two successiven 1,2-hydrogen shifts.

本文对一硫代甲酸的各个异构体和单分子重排途径进行了半经验MNDO和在STO-3G,3-21G,3-21G~*基水平上的ab initio计算。不同计算的优化几何构型十分接近,硫羟甲酸的计算值同其已知的实验值吻合较好。在相对稳定性方面,反式异构体比顺式异构体稳定。在3-21G~*水平上计算的顺/反异构体能量差,对于硫羰甲酸为31.8KJ/mol,对于硫羟甲酸为7.7KJ/mol。反式-硫羰甲酸经1.3-分子内氢位移重排为反式硫羟甲酸的活化能是210.1KJ/mol。反式-硫羰甲酸和反式-硫羟甲酸经1.2-分子内氢位移重排为巯基羟基碳烯(∶CSHOH)的能量垒高度分别为409.2KJ/mol和415.8KJ/mol。计算结果表明,从能垒高度上看,硫羰甲酸异构化为硫羟甲酸经一个1.3-分子内氢位移途径较经两个连续的1.2-氢位移途径有利得多。

 
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