The Role of Radical Bridges in Polynuclear Single-Molecule Magnets

Employing radical bridges between anisotropic metal ions has been a viable route to achieve high-performance single-molecule magnets (SMMs). While the bridges have been mainly considered for their ability to promote exchange interactions, the crystal-field effect arising from them has not been taken into account explicitly. This lack of consideration may distort the understanding and limit the development of the entire family. To shed light on this aspect, herein we report a theoretical investigation of a series of N -radical-bridged diterbium complexes. It is found that while promoting strong exchange coupling between the terbium ions, the N -radical induces a crystal field that interferes destructively with that of the outer ligands, and thus reduces the overall SMM behavior. Based on the theoretical results, we conclude that the SMM behavior in this series could be further maximized if the crystal field of the outer ligands is designed to be collinear with that of the radical bridge. This conclusion can be generalized to all exchange-coupled SMMs.     

期权理论在高新企业价值评估中的应用

分析了高新技术企业特点，说明了传统的企业价值评估方法不能应用于对高新技术企业的评估。如果把高新技术企业投资看成是为了获得一个未来取得现金流的机会，高新技术企业具有期权性质，就可以用期权理论及Black-Scholes模型评估高新企业的价值。     

Synthesis of coumarins by Pt-catalyzed hydroarylation of propiolic acids with phenols

Synthesis of coumarins from phenols and propiolic acids was examined by using a Pt catalyst such as PtCl₂/AgOTf, K₂PtCl₄/AgOTf, and K₂PtCl₄/AgOAc. Propiolic acid reacted even with less reactive phenols in trifluoroacetic acid to give coumarins and dihydrocoumarins. In the case of substituted propiolic acids, phenylpropiolic acid and 2-octynoic acid, the reactions proceeded selectively to afford coumarins in good to high yields.     

加速普通高校科研发展的理论思考

结合近年来普通高校科研工作的实际，运用邓小平的科技理论、高校管理思想等探讨加速普通高校科研发展的思路。     

关于振动模态参数识别的注记

回顾了关于整体拟合的分母多项式系数的争议,论证了Richardson文献中所提供的参数精度不高的原因并非源于Richardson的错误.指出一个经典考核算例的仿真传递函数生成公式不同于复模态理论提供的公式,讨论了两者之间的关系.表1,参9.     

苯在Ru-Zn/Ru（0001）合金表面上的吸附——密度泛函研究

为了理解苯在Ru-Zn合金催化剂上的部分加氢催化机理,采用密度泛函方法对苯在Ru-Zn/Ru（0001）面上的吸附进行理论研究。计算结果表明,当苯的碳原子或者共轭双键直接位于表面Zn原子的atop位时,其吸附热较Ru（0001）面上的类似吸附状态下降约60%.Zn原子与苯环C原子之间的排斥作用导致苯环的成键轨道与表面Ru原子的价层轨道之间的空间对称性下降,从而不利于苯与合金表面的键合。当吸附位离开Zn原子时,邻近Zn原子对于苯的吸附基本没有影响。     

Statistical thermodynamics evaluation of polymer–polymer miscibility

The Simha and Somcynsky (S–S) statistical thermodynamics theory was used to compute the solubility parameters as a function of temperature and pressure [δ = δ(T, P)], for a series of polymer melts. The characteristic scaling parameters required for this task, P*, T*, and V*, were extracted from the pressure–temperature–volume (PVT) data. To determine the potential polymer–polymer miscibility, the dependence of δ versus T (at ambient pressure) was computed for 17 polymers. Close proximity of the δ versus T curves for four miscible polymer pairs: PPE/PS, PS/PVME, and PC/PMMA signaled the usefulness of this approach. It is noteworthy, that the tabulated solubility parameters (derived from the solution data under ambient conditions) propounded the immiscibility of the PVC/PVAc pair. The computed values of δ also suggested miscibility for polymer pairs of unknown miscibility, namely PPE/PVC, PPE/PVAc, and PET/PSF. In recognizing the limitations of the solubility parameter approach (the omission of several thermodynamic contributions), these preliminary results are auspicious because they indicate a new route for estimating the miscibility of any polymeric material at a given temperature and pressure. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 2909–2915, 2004     

Non-protein amino acids in peptide design

An overview of the use of non-protein amino acids in the design of conformationally well-defined peptides, based on work from the author’s laboratory, is discussed. The crystal structures of several designed oligopeptides illustrate the useα-aminoisobutyric acid (Aib) in the construction of helices, D-amino acids in the design of helix termination segments and^DPro-Xxx segments for nucleating ofβ-hairpin structures.β- andγ-amino acid residues have been used to expand the range of designed polypeptide structures. Dedicated to Professor C N R Rao on his 70th birthday     

一类对称的Kolmogorov系统的定性研究（Ⅰ）

本文对一类对称的三次微分系统进行探讨，对每个奇点导出表示其鞍结性的型号公式。给出（Ｋ３）所有的六种全局相图。