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排序方式: 共有122条查询结果,搜索用时 31 毫秒
1.
Pan Huang Dawen Xu Robert M. Reich Felix Kaiser Boping Liu Fritz E. Kühn 《Tetrahedron letters》2019,60(24):1574-1577
A first example of an Et2Zn mediated silylation of 1-aklynes is reported. A series of functional groups are tolerated in this reaction. Mechanistic studies support Zn alkynilides as intermediates in the reaction. This reaction protocol provides a practical method for the preparation of alkynylsilanes and expands the application of organometallic zinc in organic synthesis. 相似文献
2.
Valerio Magnasco Massimo Ottonelli Giuseppe Figari Marina Rui Camilla Costa 《Journal of Molecular Structure》1998,430(1-3):231-239
The real spherical tensor theory of long-range intermolecular coefficients developed in previous papers is applied to derive explicit formulae for the first three dispersion coefficients for like centrosymmetric linear molecules. The expansion of angle-dependent coefficients in associated Legendre polynomials allows one to identify the isotropic and anisotropic components of the dispersion interaction in terms of London dispersion constants, the treatment of higher coefficients being simplified by the coupling of the elementary (l, l′)-polarizations to resultant angular momenta LA and LB onto each molecule. The contributions from all coupling schemes are given explicitly for C6, C8, C10, and numerical results are presented for H2-H2 using two-term reduced spectra values from the Kaiserlautern group. 相似文献
3.
298.15K下Li2B4O7-H2O体系水蒸汽分压及渗透系数的等压测定和离子相互作用模型 总被引:2,自引:0,他引:2
在已有研究含硼体系的文献中仅考虑了硼酸根B4O7^-2或B(OH)4^-和H3BO3的存在,而对Li2B4O7-H2O体系具有多种硼物种聚合平衡体系的热力学性质的研究尚未见报道.本文用等压法研究了Li2B4O7-H2O体系于298.15K下浓度由稀到过饱和溶液的平衡气相蒸汽压及渗透系数.考虑了水溶液中多种硼物种的存在,以Pitzer方程为基础,建立了可描述该含硼体系的离子相互作用模型。 相似文献
4.
The present paper employed density function theory to investigate two reaction pathways for isomerization of enol ester proposed by Yang(path a) and the present authors(path a), respectively. The base catalytic effects of solvent triethylamine on these two reactions were also evaluated. It is demonstrated that path B is more preferable than path a due to low barrier height for the rate-determining step. 相似文献
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利用Cauchy中值定理给出Pachpatte B G建立的一个Grüss型积分不等式的单参数推广. 相似文献
8.
Philippe Franck Beáta Dajka-Halász Katrien Monsieurs Bert U.W. Maes 《Tetrahedron》2008,64(26):6030-6037
Pd-catalyzed cyclodehydrohalogenation involving oxidative addition of aromatic C-Br or activated azaheteroaromatic C-Cl bonds and C(sp2)-H activation have been investigated at high reaction temperatures (180-200 °C). This allowed the fast (10-30 min) synthesis of a variety of azaheteroaromatic ring systems (dibenzo[f,h]phthalazine, dibenzo[f,h]cinnoline, benzofuro[2,3-d]pyridazine, 5H-pyridazino[4,5-b]indole, 7H-indolo[2,3-c]quinoline and 5H-δ-carboline) in moderate to good yields. 相似文献
9.
激发态Cs2和H2的电子-振转能级的碰撞转移 总被引:1,自引:1,他引:0
利用相干反斯托克斯拉曼光谱(CARS)探测技术, 研究了激发态Cs2与H2间的电子-振转能级的碰撞转移。用波长为532 nm和中心波长为716 nm的两束激光同时聚焦到样品池中, 扫描CARS谱确认了H2分子的S支(△v =1, △J=2)仅在v=1, J=4,5及v=2, J=3,4能级上有布居, 用n1、n2、n3、n4分别表示(2,4)、(2,3)、(1,4)及(1,5)上的粒子数密度。从CARS线的峰值得到n2/n1、n3/n1、n4/n1分别为6.34±1.27、3.66±0.73和1.45±0.29。转移能配置到振动、转动和平动的比例分别为0.44、0.06和0.50, 能量主要分配在振动和平动上。在T=523 K和PH2=2.5×103 Pa条件下, 通过求解速率方程组和对时间分辨CARS线轮廓的分析, 得到碰撞转移速率系数k1=(6.0±1.2)×10-14 cm-3s-1和k2=(4.0±0.8)×10-13cm-3 s-1。 相似文献
10.
Zhenwei Zhang 《Journal of organometallic chemistry》2011,696(24):3852-3860
The detailed mechanism for arylation of styrene or its α-CF3 substituted analog using aryliron complex [CpFe(CO)2Ar] was studied using density functional theory calculations. Results of calculations show that the arylation mechanism mainly involves three steps: (1) a ligand exchange process between a CO and styrene or its derivative; (2) migration of Ar group from Fe to β-C of styrene; (3) β-H (or β-F) elimination and dissociation of the stilbene derivative from the CpFeHCO (or CpFeFCO) moiety. Both of Steps (2) and (3) experience a similar four-memberred cyclic transition state. The dπ-pπ interaction stabilizes the CC π coordinated complexes and the agostic interaction plays an important role in stabilizing intermediates and promoting elimination of the β-H (or β-F if available). For arylation of the α-CF3 substituted styrene, our calculations clarified that the dissociation of ethylene derivatives to give PF (product for β-F elimination) is kinetically and thermodynamically more favorable than to give PH (product for β-H elimination), which is the determined step for the selectivity of the final products. 相似文献