排序方式: 共有50条查询结果,搜索用时 15 毫秒
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Dr. James T. Goettel Haopeng Gao Simon Dotzauer Prof. Dr. Holger Braunschweig 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(5):1136-1143
A cyclic (alkyl)(amino)carbene (CAAC) has been shown to react with a covalent azide similar to the Staudinger reaction. The reaction of MeCAAC with trimethylsilyl azide afforded the N-silylated 2-iminopyrrolidine (MeCAAC=NSiMe3), which was fully characterized. This compound undergoes hydrolysis to afford the 2-iminopyrrolidine and trimethylsiloxane which co-crystallize as a hydrogen-bonded adduct. The N-silylated 2-iminopyrrolidine was used to transfer the novel pyrrolidine-2-iminato ligand onto both main-group and transition-metal centers. The reaction of the tetrabromodiborane bis(dimethyl sulfide) adduct with two equivalents of MeCAAC=NSiMe3 afforded the disubstituted diborane. The reaction of MeCAAC=NSiMe3 with TiCl4 and CpTiCl3 afforded MeCAAC=NTiCl3 and MeCAAC=NTiCl2Cp, respectively. 相似文献
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Joseph J Pradhan K Jena P Wang H Zhang X Jae Ko Y Bowen KH 《The Journal of chemical physics》2012,136(19):194305
We have systematically calculated the ground state geometries, relative stability, electronic structure, and spectroscopic properties of PtCl(n) (n = 1-7) clusters. The bonding in these clusters is dominated by covalent interaction. In neutral clusters, chlorine atoms are chemically bound to Pt up to n = 5. However, in neutral PtCl(6) and PtCl(7) clusters, two of the chlorine atoms bind molecularly while the remaining bind as individual atoms. In the negative ions, this happens only in the case of PtCl(7) cluster. The geometries of both neutral and anionic clusters can be considered as fragments of an octahedron and are attributed to the stabilization associated with splitting of partially filled d orbitals under the chloride ligand field. The electron affinity of PtCl(n) clusters rises steadily with n, reaching a maximum value of 5.81 eV in PtCl(5). PtCl(n) clusters with n ≥ 3 are all superhalogens with electron affinities larger than that of chlorine. The accuracy of our results has been verified by carrying out photoelectron spectroscopy experiments on PtCl(n)(-) anion clusters. 相似文献
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Nikita Fedik Chaonan Mu Dr. Ivan A. Popov Wei Wang Jie Wang Dr. Haopeng Wang Prof. Dr. Kit H. Bowen Prof. Dr. Alexander I. Boldyrev Prof. Dr. Xinxing Zhang 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(36):8017-8021
Until now, all B≡B triple bonds have been achieved by adopting two ligands in the L→B≡B←L manner. Herein, we report an alternative route of designing the B≡B bonds based on the assumption that by acquiring two extra electrons, an element with the atomic number Z can have properties similar to those of the element with the atomic number Z+2. Specifically, we show that due to the electron donation from Al to B, the negatively charged B≡B kernel in the B2Al3− cluster mimics a triple N≡N bond. Comprehensive computational searches reveal that the global minimum structure of B2Al3− exhibits a direct B–B distance of 1.553 Å, and its calculated electron vertical detachment energies are in excellent agreement with the corresponding values of the experimental photoelectron spectrum. Chemical bonding analysis revealed one σ and two π bonds between the two B atoms, thus confirming a classical textbook B≡B triple bond, similar to that of N2. 相似文献
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Haopeng Sun Jia Zhu Yadong Chen Yuan Sun Huijing Zhi Hao Li YouQidong You Qin Xiao 《中国化学》2011,29(9):1785-1799
The Aurora proteins are critical regulators of major mitotic events and attractive targets for anticancer therapy. 3D‐QSAR studies based on molecular docking were performed on a dataset of 40 4‐aminoquinazolines compounds. The CoMSIA model produced significantly better results than CoMFA model, with q2=0.652 and r2=0.991. The contours analysis provides useful information about the structural requirements for 4‐aminoquinazolines for inhibiting Aurora B. Scaffold hopping method was used to generate new structures based on the maximum common substructure of the training and test set compounds. The ADMET property, binding affinity and inhibitory activity of the new designed compounds were predicted, respectively. Finally 16 compounds were identified as the novel inhibitors for Aurora B kinase. 相似文献
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Nonlinear Dynamics - This paper proposes an improved transfer-matrix method (TMM) for investigating the steady-state response of complex rotor-bearing systems. The internal damping of the shafts is... 相似文献
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研究了螺型位错偶极子与界面钝裂纹的干涉效应.应用保角变换技术,得到了复势函数与应力场的封闭解析解,讨论了位错偶极子方位、臂长及裂纹钝化程度对位错偶板子屏蔽效应和发射条件的影响.结果表明,与单个螺型位错不同,螺型位错偶极子与x轴夹角在一定范围内时才可以降低界面钝裂纹尖端的应力强度因子(屏蔽效应),屏蔽效应随偶板子臂长的增大而增强,随裂纹钝化程度的增大而增强,屏蔽区域也随裂纹钝化程度的增大而增大;位错偶极子发射所需的临界无穷远加载随偶极子臂长的增加而减小,随位错方位角及裂纹钝化程度的增加而增大;最可能的位错偶极子发射角度为0.螺型位错偶极子的发射比单个螺型位错的发射要困难.本文解答的特殊情况与相关文献给出的解答一致. 相似文献
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Li X Ko YJ Wang H Bowen KH Guevara-García A Martínez A 《The Journal of chemical physics》2011,134(5):054318
The copper-nucleoside anions, Cu(-)(cytidine) and Cu(-)(uridine), have been generated in the gas phase and studied by both experimental (anion photoelectron spectroscopy) and theoretical (density functional calculations) methods. The photoelectron spectra of both systems are dominated by single, intense, and relatively narrow peaks. These peaks are centered at 2.63 and 2.71 eV for Cu(-)(cytidine) and Cu(-)(uridine), respectively. According to our calculations, Cu(-)(cytidine) and Cu(-)(uridine) species with these peak center [vertical detachment energy (VDE)] values correspond to structures in which copper atomic anions are bound to the sugar portions of their corresponding nucleosides largely through electrostatic interactions; the observed species are anion-molecule complexes. The combination of experiment and theory also reveal the presence of a slightly higher energy, anion-molecule complex isomer in the case of the Cu(-)(cytidine). Furthermore, our calculations found that chemically bond isomers of these species are much more stable than their anion-molecule complex counterparts, but since their calculated VDE values are larger than the photon energy used in these experiments, they were not observed. 相似文献
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