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111.
Yuqiang Ding Yaxian Zhu Lijuan Song Wei Liu Xiaozhen Liu Jichuan Huo Huaiguo Xue Rong Guo Qing Liao Zheming Ni Liya Zhou Jing Lu 《大学化学》1986,35(10):33-39
This "emerging engineering education (3E)" project "Upgrade and Practice of Chemistry-related Majors of Local and/or Specialized University Responding to the Industry Changes" was supported by the Ministry of Education. To aim at the issue of how to upgrade the chemistry-related majors of a local and/or specialized university responding to industry changes, an investigation on local regional economy and industry changes was carried out, the capability requirements of 3E for talents were analyzed, and the training objectives, graduation requirements as well as the new teaching models were also studied for the major to meet the future requirements. The practical experience for 3E construction of chemistry-related majors by selected universities was suggested. 相似文献
112.
113.
设计合成了两种新型的以聚类吡唑硼酸盐为配体的钒氧配合物VO(acac)[HB(pz)3](1)和VO(acac)[HB(3,5-Me2pz)3]·CH3CN(2). 运用元素分析、 红外光谱和紫外光谱对所合成的配合物进行了表征, 并用X射线衍射测定了它们的晶体结构. 同时, 采用量子化学的Hartree Fock方法和自然轨道分析方法(NBO), 使用3-21G*(6d, 7f)基组计算得到了两个分子体系的分子轨道、原子电荷以及键级, 并对其结构进行了分析. 相似文献
114.
S. Dirè P. Egger M. L. Di Vona M. Trombetta S. Licoccia 《Journal of Sol-Gel Science and Technology》2004,32(1-3):57-61
The preparation of nanostructured organic-inorganic materials by assembling of nanobuilding blocks allows controlling the extent of phase interaction, which in its turn governs structure-properties relationships. We present here the synthesis of siloxane-based nanobuilding blocks prepared by reacting diphenylsilanediol with vinyltriethoxysilane and triethoxysilane. The reaction products were obtained by non-hydrolytic condensation between silanediol and ethoxide groups in inert atmosphere, in the presence of pyridine, triethylamine or butyl lithium. Different synthetic conditions were examined by means of ATR-FTIR and NMR spectroscopies, showing the formation of siloxane bonds. In the case of triethoxysilane the reaction carried out in the presence of pyridine leads to Si–H bond preservation in the final product. Air stable products with improved Si–O–Si hydrolytic stability can be obtained by removal of the base after the reaction completion. The condensation products can be described as a mixture of siloxane rings involving difunctional and trifunctional silicon units. 相似文献
115.
The synthesis of four new oxo‐centered Fe clusters ( 1 a – c , 2 ) of the form [FeIII3(μ3‐O)(CH2=CHCOO)6] with acrylate as the bridging ligand gives rise to potentially intrinsically chiral oxo‐centered {M3} trimers that show a tendency to spontaneously resolve upon crystallization. For instance, 1 a , [FeIII3(μ3‐O)(CH2=CHCOO)6‐(H2O)3]+, crystallizes in the chiral space group P31 as a chloride salt. Crystallization of 1 b , [Fe3(μ3‐O)(C2H3CO2)6(H2O)3]NO3?4.5H2O, from aqueous solution followed by recrystallization from acetonitrile also gives rise to spontaneous resolution to yield the homochiral salt [Fe3(μ3‐O)(C2H3CO2)6‐(H2O)3]NO3?CH3CN of 1 c (space group P212121). Furthermore, the reaction of 1 a with hexamolybdate in acetonitrile gives the helical coordination polymer {[(Fe3(μ3‐O)L6(H2O))(MoO4)‐(Fe3(μ3‐O)L6(H2O)2)]?2CH3CN?H2O}∞ 2 (L: H2C?CHCOO), which crystallizes in the space group P21. The nature of the ligand geometry allows the formation of atropisomers in both the discrete ( 1 a – c ) and linked {Fe3} clusters ( 2 ), which is described along with a magnetic analysis of 1 a and 2 . 相似文献
116.
117.
Horn M Ihringer J Glink PT Stoddart JF 《Chemistry (Weinheim an der Bergstrasse, Germany)》2003,9(17):4046-4054
A template-directed dynamic clipping procedure has generated a library of nine [2]rotaxanes that have been formed from three dialkylammonium salts-acting as the dumbbell-shaped components-and three dynamic, imino bond-containing, [24]crown-8-like macrocycles-acting as the ring-shaped components-which are themselves assembled from three dialdehydes and one diamine. The rates of formation of these [2]rotaxanes differ dramatically, from minutes to days depending on the choice of dialkylammonium ion and dialdehyde, as do their thermodynamic stabilities. Generally, [2]rotaxanes formed by using 2,6-diformylpyridine as the dialdehyde component, or bis(3,5-bis(trifluoromethyl)benzyl)ammonium hexafluorophosphate as the dumbbell-shaped component, assembled the most rapidly. Those rotaxanes containing this particular electron-deficient dumbbell-shaped unit, or 2,5-diformylfuran units in the macroring, were the most stable thermodynamically. The relative thermodynamic stabilities of all nine of the [2]rotaxanes were determined by competition experiments that were monitored by (1)H NMR spectroscopy. 相似文献
118.
Juraj Bunta Martin Dahlberg Leif Eriksson Nikolai Korolev Aatto Laaksonen Raimo Lohikoski Alexander Lyubartsev Miroslav Pinak Patric Schyman 《International journal of quantum chemistry》2007,107(2):279-291
This work highlights four different topics in modeling of DNA: (i) the importance of water and ions together with the structure and function of DNA; the hydration structure around the ions appears to be the determining factor in the ion coordination to DNA, as demonstrated in the results of our MD simulations; (ii) how MD simulations can be used to simulate single molecule manipulation experiments as a complement to reveal the structural dynamics of the studied biomolecules; (iii) how damaged DNA can be studied in computer simulations; and (iv) how repair of damaged DNA can be studied theoretically. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 相似文献
120.
Interatomic distances in the transition state were estimated for the reactions of radical abstraction: H· + H2, H· + HCl, H· + CH4, N·H2 + NH3, HO· + H2O, HO2
· + HOOH, and C·H3 + SiH4. The calculation was performed by the quantum-chemical density functional method or coupled clusters method (QCH), as well as by the methods of intersecting parabolas (IPM) and Morse curves (IMM), using experimental data (activation energies and reaction enthalpies). The results of the latter two methods are close to the quantum-chemical calculation and differ only by the increment a: r(IPM or IMM) = a + r(QCH), where a = –4.5·10–12 m for IPM and a = +1.9·10–12 m for IMM. 相似文献