A Study of Synthesis, Immobilization and Catalytic Capability of Metalloporphyrin

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Triethylphosphine—carbgn disulfide zwitterion as a bridging six-electron donor ligand in [Mo(CO)2(PEt3)(μ-S2CPEt3)]2; synthesis and x-ray crystal structure

The zwitterion Et₃PCS₂ reacts with Mo(CO)₆ or Mo(C₇H₈)(CO)₃ to give the dinuclear complex [Mo(CO)₂(PEt₃)(μ-S₂CPEt₃)]₂. An X-ray crystal structure determination has showed that both zwitterions coordinate one metal through an η³-S₂C linkage and the second metal through a single sulphur atom.     

非结构网格上一种新型的高分辨率高精度无波动的有限元格式

在非结构网格上构造出无波动无自由参数耗散性有限元格式 ,即NND有限元格式 .通过若干个典型二维跨音速和超音速可压缩无粘定常流动的算例证明这确是一个高精度的 ,对激波具有高分辨率的无波动的新型有限元格式 .特别与网格自适应相结合 ,可得到十分满意的结果     

Stepwise electron-induced demolition of the Ni-I σ-bond in complexes with tetradentate tripodal ligands: A theoretical rationalization of structural and electrochemical results

The X-ray structural analysis of the compound [(pp₃)Nil]BPh₄ (complex d), pp₃ = P(CH₂CH₂PPh₂)₃, is presented. The complex cation has an almost regular trigonal bipyramidal geometry (TBP) with distances Ni-I and Ni-P_ax of 2.546(2) and 2.142(3) Å, respectively. This structure completes a series of strictly related nickel complexes, namely [(np₃)Nil]I, complex a; (np₃)Nil, complex b; (np₃)Ni, complex c; [(pp₃)NiHClO₄), complex e; [np₃ = N(CH₂CH₂PPh₂)₃] The complexes are redox derivatives [Ni(II), Ni(I), Ni(O)] that can be isolated via chemistry and/or electrochemistry. In the solid state complexes c and e have a trigonal pyramidal (TP) structure, whereas, electrochemical measurements suggest that in solution the TBP structure with a very elongated Ni-I bond can also have a finite lifetime. EHMO calculations offer a satisfying interpretation of the main structural trends in complexes a e, in particular, those relative to axial bond stretching, and clarify the different roles of phosphine vs. the amine axial donor. Moreover, the correlation is discussed between the electrode potentials and the nature of the Ni-I ^* MO that accepts or releases the electrons exceeding thed ⁸ configuration of Ni(II).     

Renormalization of the inverse square potential

The quantum-mechanical D-dimensional inverse square potential is analyzed using field-theoretic renormalization techniques. A solution is presented for both the bound-state and scattering sectors of the theory using cutoff and dimensional regularization. In the renormalized version of the theory, there is a strong-coupling regime where quantum-mechanical breaking of scale symmetry takes place through dimensional transmutation, with the creation of a single bound state and of an energy-dependent s-wave scattering matrix element.     

分子内结构环境对解离能的影响

为了理解化学键的这一结构效应, 本文对具有相同化学键而分子内结构环境不同的系列分子进行了计算研究, 讨论了化学键结构环境对解离能的影响.