期刊文献+
共找到213篇文章
< 1 2 11 >
每页显示 20 50 100
天道与经世--黄宗羲《破邪论》与明清之际“天学”嬗变
1
作者 陈畅 《社会科学》 北大核心 2023年第2期33-42,共10页
明清之际“天学”思潮有两个彼此独立的源头,分别是中晚明阳明学宗教化思潮,与外来的天主教思想。黄宗羲《破邪论》主要是针对前者所引发的明清之际“敬天”思潮而撰写的理论辨析著作。当前学术界相关研究多将黄氏文本放置于天主教思想... 明清之际“天学”思潮有两个彼此独立的源头,分别是中晚明阳明学宗教化思潮,与外来的天主教思想。黄宗羲《破邪论》主要是针对前者所引发的明清之际“敬天”思潮而撰写的理论辨析著作。当前学术界相关研究多将黄氏文本放置于天主教思想背景中讨论,造成许多误解。《破邪论》对昊天上帝、魂魄与精神观念进行了批判和清理,展示了黄宗羲“天学”思想的特出之处,即在历史文化(经史)之中展现性命之学的超越性。这种新思想代表了阳明学派的心学发展由此摆脱过度宗教化(伦理化)的限制,在新的历史条件下重新获得了在真实的社会政治世界中开展自身的可能性。 展开更多
关键词 《破邪论》 黄宗羲 天学 明清思想转型
下载PDF
Powell dynamic identification of displacement parameters of indeterminate thin-walled curve box based on FCSE theory 被引量:5
2
作者 Jian Zhang Chu-Wei Zhou Jia-Shou Zhuo 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2011年第3期452-460,共9页
The FCSE controlling equation of pinned thinwalled curve box was derived and the indeterminate problem of continuous thin-walled curve box with diaphragm was solved based on flexibility theory. With Bayesian statistic... The FCSE controlling equation of pinned thinwalled curve box was derived and the indeterminate problem of continuous thin-walled curve box with diaphragm was solved based on flexibility theory. With Bayesian statistical theory,dynamic Bayesian error function of displacement parameters of indeterminate curve box was founded. The corresponding formulas of dynamic Bayesian expectation and variance were deduced. Combined with one-dimensional Fibonacci automatic search scheme of optimal step size,the Powell optimization theory was utilized to research the stochastic identification of displacement parameters of indeterminate thin-walled curve box. Then the identification steps were presented in detail and the corresponding calculation procedure was compiled. Through some classic examples,it is obtained that stochastic performances of systematic parameters and systematic responses are simultaneously deliberated in dynamic Bayesian error function. The one-dimensional optimization problem of the optimal step size is solved by adopting Fibonacci search method. And the Powell identification of displacement parameters of indeterminate thin-walled curve box has satisfied numerical stability and convergence,which demonstrates that the presented method and the compiled procedure are correct and reliable.During parameters鈥?iterative processes,the Powell theory is irrelevant with the calculation of finite curve strip element(FCSE) partial differentiation,which proves high computation effciency of the studied method. 展开更多
关键词 Powell theory - Indeterminate curve box . Displacement parameters - Fibonacci search method.Flexibility theory
下载PDF
Interaction of Photoactive[Fe(CN)_6]^(4-) with TiO_2 Anatase(101) Surface:A Periodic Density Functional Theory Study 被引量:2
3
作者 XU Ying CHEN Wen-Kai CAO Mei-Juan LIU Shu-Hong LI Jun-Qian 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第3期361-366,共6页
The plane-wave pseudopotential function method, based on density-functional theory, has been used to calculate the adsorption, electronic band structures, orbitals and optical absorption spectrum of [Fe(CN)6]^4- on ... The plane-wave pseudopotential function method, based on density-functional theory, has been used to calculate the adsorption, electronic band structures, orbitals and optical absorption spectrum of [Fe(CN)6]^4- on TiOz anatase(101) surface. Our calculations reveal that the surface-modified anatase system has large adsorption energy and a much narrower band gap. [Fe(CN)6]^4- adsorption on the (101) surface could lead to a large red shift of the anatase optical absorption threshold, which extends into a visible region significantly. The calculated results are in agreement with the experiment and other theoretical studies reasonably. It is very important for the understanding and further development ofphotovoltaic materials that are active under visible light. 展开更多
关键词 density functional theory (DFT) [Fe(CN)6]^4- anatase(101) surface adsorption absorption
下载PDF
Cosmological parameters for spatially flat dust filled Universe in Brans-Dicke theory
4
作者 Gopi Kant Goswami 《Research in Astronomy and Astrophysics》 SCIE CAS CSCD 2017年第3期55-66,共12页
We have investigated late time acceleration for a spatially fiat dust filled Universe in Brans- Dicke theory in the presence of a positive cosmological constant A. Expressions for Hubble's constant, luminosity distan... We have investigated late time acceleration for a spatially fiat dust filled Universe in Brans- Dicke theory in the presence of a positive cosmological constant A. Expressions for Hubble's constant, luminosity distance and apparent magnitude have been obtained for our model. The theoretical results are compared with observed values of the latest 287 high redshift (0.3 ≤ z ≤1.4) Type Ia supernova data taken from the Union 2.1 compilation to estimate present values of matter and dark energy parame- ters, (Ωm)0 and (ΩA)0. We have also estimated the present value of Hubble's constant H0 in light of an updated sample of Hubble parameter measurements including 19 independent data points. The results are found to be in good agreement with recent astrophysical observations. We also calculated various physical parameters such as matter and dark energy densities, present age of the Universe and decelera- tion parameter. The value for Brans-Dicke-coupling constant ω is set to be 40 000 based on accuracy of solar system tests and recent experimental evidence. 展开更多
关键词 COSMOLOGY osmological parameters - cosmology observations- dark energy-Brans-Dicke theory
下载PDF
Comparative Studies of 1,4-Bis[2-(4-Pyridyl)ethenyl]-benzene Using Density Functional Theory
5
作者 CHENG Jian-bo Lǚ Jia-ping GONG Bao-an LI Wen-zuo 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2007年第4期469-473,共5页
The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis [ 2-(4-pyridyl)ethenyl]- benzene(BPENB) molecule were calculated via five popular density functional theory(DFI') methods. On ... The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis [ 2-(4-pyridyl)ethenyl]- benzene(BPENB) molecule were calculated via five popular density functional theory(DFI') methods. On the basis of the comparison between calculated and experimental results, it is concluded that the B3PW91 and B3LYP methods are superior to the others in optimizing structures, and the BPW91 method reproduces the observed fundamental fre-quencies most satisfactorily. 展开更多
关键词 1 4-Bis[2-(4-pyridyl)ethenyl]-benzene Density functional theory Vibrational frequencies BPW91
下载PDF
谢晶日基于“舌脉相因论”辨治上腹痛综合征经验拾萃
6
作者 刘毕赢 南宁 +3 位作者 张晗 李杨 姚美玉 谢晶日 《吉林中医药》 2024年第4期414-417,共4页
上腹痛综合征是由脾虚气滞、胃失和降所致的功能性胃肠病。谢晶日从舌脉辨证,从肝脾论治将上腹痛综合征。分为饮食积滞、肝胃不和、脾胃湿热、瘀血停滞、脾胃虚弱5种证型,取保和丸、柴胡疏肝散、连朴饮、失笑散合丹参饮、黄芪建中汤或... 上腹痛综合征是由脾虚气滞、胃失和降所致的功能性胃肠病。谢晶日从舌脉辨证,从肝脾论治将上腹痛综合征。分为饮食积滞、肝胃不和、脾胃湿热、瘀血停滞、脾胃虚弱5种证型,取保和丸、柴胡疏肝散、连朴饮、失笑散合丹参饮、黄芪建中汤或芍药甘草汤等方剂单独或联合应用,疗效显著,附1则验案加以佐证。 展开更多
关键词 舌脉相因论 功能性消化不良 上腹痛综合征 谢晶日
下载PDF
谢晋研究中的议程诱导与拨乱反正
7
作者 刘海波 《艺术传播研究》 2024年第4期16-24,共9页
谢晋是公认的电影大师。迄今为止,谢晋研究可分为创作伴随期(1957—2001)、“盖棺定论”期(2001—2011)、拓展更新期(2011年至今)三个时期。关于谢晋的研究已是成果卓著,但其研究过程中存在“作者论范式误区”“朱大可批评的议程诱导”... 谢晋是公认的电影大师。迄今为止,谢晋研究可分为创作伴随期(1957—2001)、“盖棺定论”期(2001—2011)、拓展更新期(2011年至今)三个时期。关于谢晋的研究已是成果卓著,但其研究过程中存在“作者论范式误区”“朱大可批评的议程诱导”和“比较方法的视野缺席”三大问题。目前对谢晋的研究应当主要聚焦于他导演艺术层面的研究,主要包括选题、立意、演员指导、镜头语言、艺术效果等五方面。其中,谢晋的导演风格在题材选择上尤为突出,即偏爱女性题材、现代人物和“偏主流”题材,这也是使其电影成为经典的重要因素。 展开更多
关键词 谢晋 电影人 作者论 朱大可 导演艺术 电影选题偏好
下载PDF
刘勰折衷法中“中”论思维的观澜索源
8
作者 张译元 胡红梅 《语言与文化研究》 2024年第2期158-161,共4页
刘勰的文论体系体大虑周,这得益于他“擘肌分理,唯务折衷”的论文方法。“折衷”的思维方法中渗透的“中”论思维是中国哲学、文学领域广泛而深刻的命题,自原始的生产生活方式诞生以来“中”的思维就开始存在于人类社会中,随着封建社会... 刘勰的文论体系体大虑周,这得益于他“擘肌分理,唯务折衷”的论文方法。“折衷”的思维方法中渗透的“中”论思维是中国哲学、文学领域广泛而深刻的命题,自原始的生产生活方式诞生以来“中”的思维就开始存在于人类社会中,随着封建社会的建立“中”论思维被运用到政治领域,成为治国理政的思想;《周易》《尚书》中体现出以“中”为核心的哲学思维,注重对“度”的把握;进入文学自觉的时期后,“中”论思维进入到文学、道德、治学等多个领域,随着儒释道玄等学说的发展,“中”论思维得到补充和发展,成为文学理论领域的方法论。处在这一时期的刘勰受到多方思想的影响,促使其在文学争论中形成了“执正驭奇”的折衷思维。 展开更多
关键词 折衷 中论 中庸 中道 刘勰
下载PDF
中国古代画论谢赫“六法”之“法”英译辨析
9
作者 曾诣 《河北民族师范学院学报》 2024年第3期52-59,共8页
谢赫“六法”是英语世界译介与研究的重点对象。通过梳理目前所见24种谢赫“六法”英语全译材料,对总括名称中的“法”概念展开译例辨析。英语世界中“法”的对译词体现出三重语义侧重:其一,品评画家或画作的标准和原则;其二,理想画家... 谢赫“六法”是英语世界译介与研究的重点对象。通过梳理目前所见24种谢赫“六法”英语全译材料,对总括名称中的“法”概念展开译例辨析。英语世界中“法”的对译词体现出三重语义侧重:其一,品评画家或画作的标准和原则;其二,理想画家或画作所具备的特性和要素;其三,技术操作层面的具体绘画技巧。结合谢赫“六法”的提出语境和使用实际,侧重表征品评标准和原则这一重内涵的英译应较为妥帖。而这一翻译维度的微观考察,有利于丰富我们对英语世界谢赫“六法”传播接受生态的把握和判断。 展开更多
关键词 谢赫 六法 中国古代画论 翻译
下载PDF
环的相对于余遗传Torsion Theory的Jacobson根
10
作者 赵文正 《河南师范大学学报(自然科学版)》 CAS CSCD 1996年第4期5-8,共4页
本文推广了环论中拟正则左理想的概念,引入τ-拟正则左理想的概念,给出环的相对于余遗传Torsiontheory的Jacobson根的元素刻划.
关键词 τ-小子模 τ-拟正则左理想 余遗传 Torsion theory
下载PDF
Aviation Accident Causation Analysis Based on Complex Network Theory 被引量:11
11
作者 YUE Rentian LI Junwei HAN Meng 《Transactions of Nanjing University of Aeronautics and Astronautics》 EI CSCD 2021年第4期646-655,共10页
Accident causation analysis is of great importance for accident prevention.In order to improve the aviation safety,a new analysis method of aviation accident causation based on complex network theory is proposed in th... Accident causation analysis is of great importance for accident prevention.In order to improve the aviation safety,a new analysis method of aviation accident causation based on complex network theory is proposed in this paper.Through selecting 257 accident investigation reports,45 causative factors and nine accident types are obtained by the three-level coding process of the grounded theory,and the interaction of these factors is analyzed based on the“2-4”model.Accordingly,the aviation accident causation network is constructed based on complex network theory which has scale-free characteristics and small-world properties,the characteristics of causative factors are analyzed by the topology of the network,and the key causative factors of the accidents are identified by the technique for order of preference by similarity to ideal solution(TOPSIS)method.The comparison results show that the method proposed in this paper has the advantages of independent of expert experience,quantitative analysis of accident causative factors and statistical analysis of a lot of accident data,and it has better applicability and advancement. 展开更多
关键词 aviation safety accident causation complex network theory grounded theory “2-4”model
下载PDF
Relationships between Relative Spectral Lags and Relative Widths of Gamma-ray Bursts 被引量:3
12
作者 Zhao-Yang Peng Rui-Jing Lu +1 位作者 Yi-Ping Qin Bin-Bin Zhang 《Chinese Journal of Astronomy and Astrophysics》 CSCD 2007年第3期428-434,共7页
The phenomenon of gamma-ray burst (GRB) spectral lags is very common, but a definitive explanation has not yet been given. From a sample of 82 GRB pulses we find that the spectral lags are correlated with the pulse ... The phenomenon of gamma-ray burst (GRB) spectral lags is very common, but a definitive explanation has not yet been given. From a sample of 82 GRB pulses we find that the spectral lags are correlated with the pulse widths, however, there is no correlation between the relative spectral lags and the relative pulse widths. We suspect that the correlations between spectral lags and pulse widths might be caused by the Lorentz factor of the GRBs concerned. Our analysis on the relative quantities suggests that the intrinsic spectral lag might reflect other aspect of pulses than the aspect associated with the dynamical time of shocks or that associated with the time delay due to the curvature effect. 展开更多
关键词 GAMMA-RAYS bursts - methods statistical - gamma-rays theory
下载PDF
First-principles Study on Geometric and Electronic Structures of Si(111)-√7× √3-In Surface Reconstruction
13
作者 商波 袁岚峰 杨金龙 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2012年第4期403-408,I0003,共7页
In order to determine the structures of Si(111)-√7 √3-In surfaces and to understand their electronic properties, we construct six models of both hexagonal and rectangular types and perform first-principles calcula... In order to determine the structures of Si(111)-√7 √3-In surfaces and to understand their electronic properties, we construct six models of both hexagonal and rectangular types and perform first-principles calculations. Their scanning tunneling microscopic images and work functions are simulated and compared with experimental results. In this way, the hex-H3' and rect-T1 models are identified as the experimental configurations for the hexagonal and rectangular types, respectively. The structural evolution mechanism of the In/Si(lll) surface with indium coverage around 1.0 monolayer is discussed. The 4×1 and -√7× √3 phases are suggested to have two different types of evolution mechanisms, consistent with experimental results. 展开更多
关键词 Surface reconstruction Si(111)-√7× √3In Density functional theory Scanning tunnueling microscopic image
下载PDF
A unified analysis of a micro-beam,droplet and CNT ring adhered on a substrate:Calculation of variation with movable boundaries 被引量:3
14
作者 Jian-Lin Liu Re Xia 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2013年第1期62-72,共11页
In this study, we developed a general method to analytically tackle a kind of movable boundary problem from the viewpoint of energy variation. Having grouped the adhesion of a micro-beam, droplet and carbon nanotube ... In this study, we developed a general method to analytically tackle a kind of movable boundary problem from the viewpoint of energy variation. Having grouped the adhesion of a micro-beam, droplet and carbon nanotube (CNT) ring on a substrate into one framework, we used the developed line of reasoning to investigate the adhesion behaviors of these systems. Based upon the derived governing equations and transversality conditions, explicit solutions involving the critical parameters and morphologies for the three systems are successfully obtained, and then the parameter analogies and common characteristics of them are thor- oughly investigated. The presented method has been verified via the concept of energy release rate in fracture mechanics. Our analyses provide a new approach for exploring the mechanism of different systems with similarities as well as for understanding the unity of nature. The analysis results may be beneficial for the design of nano-structured materi- als, and hold potential for enhancing their mechanical, chemical, optical and electronic properties. 展开更多
关键词 Variational theory - Transversality condition Beam adhesion Droplet adhesion Carbon nanotube ring adhesion
下载PDF
Structural, mechanical, and electronic properties of 25 kinds of Ⅲ–Ⅴbinary monolayers: A computational study with first-principles calculation 被引量:2
15
作者 Xue-Fei Liu Zi-Jiang Luo +5 位作者 Xun Zhou Jie-Min Wei Yi Wang Xiang Guo Bing Lv Zhao Ding 《Chinese Physics B》 SCIE EI CAS CSCD 2019年第8期258-269,共12页
Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ–V binary monolayers in detail. A relative radius of the binary compound ... Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ–V binary monolayers in detail. A relative radius of the binary compound according to the atomic number in the periodic table is defined, and based on the definition, the 25 kinds of Ⅲ–V binary compounds are exactly located at a symmetric position in a symmetric matrix. The mechanical properties and band gaps are found to be very dependent on relative radius, while the effective mass of holes and electrons are found to be less dependent. A linear function between Young’s modulus and formation energy is fitted with a linear relation in this paper. The change regularity of physical properties of B–V(V = P, As, Sb, Bi) and Ⅲ–N(Ⅲ = Al, Ga, In, Tl) are found to be very different from those of other Ⅲ–V binary compounds. 展开更多
关键词 DENSITY FUNCTIONAL theory -Ⅴbinary monolayers BAND structure MECHANICAL properties
下载PDF
Bayesian Markov chain Monte Carlo inversion for anisotropy of PP-and PS-wave in weakly anisotropic and heterogeneous media 被引量:4
16
作者 Xinpeng Pan Guangzhi Zhang Xingyao Yin 《Earthquake Science》 CSCD 2017年第1期33-46,共14页
A single set of vertically aligned cracks embedded in a purely isotropic background may be con- sidered as a long-wavelength effective transversely iso- tropy (HTI) medium with a horizontal symmetry axis. The crack-... A single set of vertically aligned cracks embedded in a purely isotropic background may be con- sidered as a long-wavelength effective transversely iso- tropy (HTI) medium with a horizontal symmetry axis. The crack-induced HTI anisotropy can be characterized by the weakly anisotropic parameters introduced by Thomsen. The seismic scattering theory can be utilized for the inversion for the anisotropic parameters in weakly aniso- tropic and heterogeneous HTI media. Based on the seismic scattering theory, we first derived the linearized PP- and PS-wave reflection coefficients in terms of P- and S-wave impedances, density as well as three anisotropic parameters in HTI media. Then, we proposed a novel Bayesian Mar- kov chain Monte Carlo inversion method of PP- and PS- wave for six elastic and anisotropic parameters directly. Tests on synthetic azimuthal seismic data contaminated by random errors demonstrated that this method appears more accurate, anti-noise and stable owing to the usage of the constrained PS-wave compared with the standards inver- sion scheme taking only the PP-wave into account. 展开更多
关键词 Crack-induced anisotropy Seismic scattering theory HTI media PP- and PS-wave - Bayesian Markov chain Monte Carlo inversion
下载PDF
Nanoscale mass sensing based on vibration of single-layered graphene sheet in thermal environments 被引量:2
17
作者 S.Ahmad Fazelzadeh Esmaeal Ghavanloo 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2014年第1期84-91,共8页
Based on vibration analysis, single-layered graphene sheet (SLGS) with multiple attached nanoparticles is developed as nanoscale mass sensor in thermal environments. Graphene sensors are assumed to be in simplysuppo... Based on vibration analysis, single-layered graphene sheet (SLGS) with multiple attached nanoparticles is developed as nanoscale mass sensor in thermal environments. Graphene sensors are assumed to be in simplysupported configuration. Based on the nonlocal plate the- ory which incorporates size effects into the classical theory, closed-form expressions lot the frequencies and relative fre- quency shills of SLGS-based mass sensor are derived using the Galerkin method. The suggested model is justified by a good agreement between the results given by the present model and available data in literature. The effects of tem- perature difference, nonlocal parameter, the location of the nanoparticle and the number of nanoparticles on the relative frequency shift of the mass sensor are also elucidated. The obtained results show that the sensitivity of the SLGS- based mass sensor increases with increasing temperature difference. 展开更多
关键词 Vibration - Single-layered graphene sheet. Ther- mal environment - Nonlocal elasticity theory Relative frequency shift
下载PDF
DFT Investigation of O_2 Adsorption on Si(001)-(2×2×1):H
18
作者 邓小燕 杨春 +2 位作者 周明秀 郁卫飞 李金山 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2006年第6期485-487,共3页
A novel model was developed to theoretically evaluate the 02 adsorption on H-terminated Si(001)-(2×2×1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density... A novel model was developed to theoretically evaluate the 02 adsorption on H-terminated Si(001)-(2×2×1) surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory (DFT) with generalized gradient approxi,natior, (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy oil site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study snpported the reaction mechanism provided by Kovalev et al, The results were also a base for further investigation of some more complex systems such as the oxida.tion on porous silicon surface. 展开更多
关键词 Si(001)-(2×2×1):H O2 Density functional theory (DFT) Adsorption site
下载PDF
Pseudo-beam method for compressive buckling characteristics analysis of space inflatable load-carrying structures 被引量:1
19
作者 Changguo Wang Huifeng Tan Xingwen Du Center for Composite Materials,Harbin Institute of Technology, 150001 Harbin, China 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2009年第5期659-668,共10页
This paper extends Le van's work to the case of nonlinear problem and the complicated configuration. The wrinkling stress distribution and the pressure effects are also included in our analysis. Pseudo-beam method is... This paper extends Le van's work to the case of nonlinear problem and the complicated configuration. The wrinkling stress distribution and the pressure effects are also included in our analysis. Pseudo-beam method is presented based on the inflatable beam theory to model the inflatable structures as a set of inflatable beam elements with a prestressed state. In this method, the discretized nonlinear equations are given based upon the virtual work principle with a 3-node Timoshenko's beam model. Finite element simulation is performed by using a 3-node BEAM189 element incorporating ANSYS nonlinear program. The pressure effect is equivalent included in our method by modifying beam element cross-section parameters related to pressure. A benchmark example, the bending case of an inflatable cantilever beam, is performed to verify the accuracy of our proposed method. The comparisons reveal that the numerical results obtained with our method are close to open published analytical and membrane finite element results. The method is then used to evaluate the whole buckling and the loadcarrying characteristics of an inflatable support frame subjected to a compression force. The wrinkling stress and region characteristics are also shown in the end. This method gives better convergence characteristics, and requires much less computation time. It is very effective to deal with the whole load-carrying ability analytical problems for large scale inflatable structures with complex configuration. 展开更多
关键词 Inflatable structure - Pseudo-beam method Inflatable beam theory Nonlinear buckling finite element
下载PDF
Mechanistic Investigation on Rhodium(III)-Catalyzed Cycloaddition of 2-Vinylphenol Derivatives with Ethyne or Carbon Monoxide by DFT Study 被引量:1
20
作者 Xing-hui Zhang Xi Wu Hai-xiong Shi 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2022年第4期685-696,I0091-I0136,I0150,共59页
Rhodium-catalyzed cycloaddition reaction was calculated by density functional theory M06-2X method to directly synthesize benzoxepine and coumarin derivatives.In this work,we conducted a computational study of two com... Rhodium-catalyzed cycloaddition reaction was calculated by density functional theory M06-2X method to directly synthesize benzoxepine and coumarin derivatives.In this work,we conducted a computational study of two competitive mechanisms in which the carbon atom of acetylene or carbon monoxide attacked and inserted from two different directions of the six-membered ring reactant to clarify the principle characteristics of this transformation.The calculation results reveal that:(i)the insertion process of alkyne or carbon monoxide is the key step of the reaction;(ii)for the(5+2)cycloaddition reaction of acetylene,higher energy is required to break the Rh−O bond of the reactant,and the reaction tends to complete the insertion from the side of the Rh−C bond;(iii)for the(5+1)cycloaddition of carbon monoxide,both reaction paths have lower activation free energy,and the two will generate a competition mechanism. 展开更多
关键词 Rhodium catalyst Cycloaddition reaction Benzoxepine derivatives Density functional theory M06-2X
下载PDF
上一页 1 2 11 下一页 到第
使用帮助 返回顶部