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961.
962.
Quantum scattering LCAC-SW theory studies on reaction probabilities of three-dimensional H + H2 (v, j) → H2 (v′, j′) + H reaction 总被引:1,自引:0,他引:1
Upon the Liu, Siegbahn, Truhlar, Horowitz (LSTH) potential energy surface, the reaction probabilities of the three-dimensional
(3-D) state-to-state H + H2 (v, j) →H
2(v′, j′) + H reaction are calculated with the linear combination of arrangement channels-scattering wavefunction (LCAC-SW) method.
In the calculation, the vibration function of H2 and the radial propagating wave functions are expanded by the real Gauss functions. The calculated threshold energy and the
resonating structure are consistent with the results of the accurate quantum scattering calculations, which shows the accuration,
simplicity and practicability of the LCAC-SW method.
Project supported by the National Natural Science Fondation of China and the Doctoral Foundation of the State Education Commission
of China. 相似文献
963.
Starting from the para‐phenylenediamine derivative HN(SiMe3)‐C6H4‐NH(SiMe3), a lithiation and subsequent borylation give [(MeO)2B]N(SiMe3)‐C6H4‐N(SiMe3)[B(OMe)2] ( 1 ), the hydridation of which yields Li2[(H3B)N(SiMe3)‐C6H4‐N(SiMe3)(BH3)] ( 2 ). Applying ZrCl4 upon 2 initiates a condensation to give the title compound [‐N(SiMe3)‐p‐C6H4‐N(SiMe3)‐BH‐]2, a hetero[3, 3]paracyclophane with two N‐B‐N chains that connect the para‐phenylene units. The product 3 crystallizes in the orthorhombic space group P212121. 相似文献
964.
965.
Osamu Sangen Singo Masuda Hidehiko Nakano Kazusige Yamana Kenichi Sasaki Naoki Ikeda 《Journal of polymer science. Part A, Polymer chemistry》1992,30(6):1171-1175
A new synthetic pathway of A–B–A tri-block copolyether which is composed of a hydrophilic poly(oxyethylene) unit as an A part and a hydrophobic poly(oxy-2-methyl-trimethylene) unit as a B part is proposed. Telechelic α-tosyl-ω-tosyloxypoly(oxy-2-methyl-trimethylene) derived from tosylation of poly(oxy-2-methyl-trimethylene glycol) (PMTG) was allowed to react with poly(ethylene glycol) (PEG) in the presence of sodium hydroxide. Tg of the resulting A–B–A tri-block copolyether (PEMG) (M?n = 1600) was ?72°C and its specific gravity [D415] was 1.055. 相似文献
966.
Otmar Hofer Michael Widhalm Harald Greger 《Monatshefte für Chemie / Chemical Monthly》1984,115(10):1207-1218
The CD spectra of 16 naturally occurring sesquiterpene-umbelliferone ethers, including the complete set of farnesiferol A isomers with all acetates and 6-oxoderivatives, are reported over the significant wavelength range of 350–200 nm. 11 compounds were isolated from an Asa Foetida sample and 5 further derivatives, already known as natural products, were obtained by acetylation orJones oxidation. In addition, a new compound — kamolonol (14) — was isolated. Its structure is characterized by twofold methyl migration in the drimenol derived sesquiterpene moiety.1H-NMR, MS, IR, UV, and CD data of the new compound are discussed.Herrn Prof. Dr.K. Schlögl mit den besten Wünschen zum 60. Geburtstag gewidmet. 相似文献
967.
Kuno Wagner Kurt Findeisen Walter Schfer Werner Dietrich 《Angewandte Chemie (International ed. in English)》1981,20(10):819-830
Research in the field of low-molecular weight, oligomeric and polymeric α,ω-diisocyanatocarbodiimides and -polycarbodiimides has been fruitful, not only in connection with these compounds themselves, but also—as so often happens in chemistry—with quite different problems. Novel synthetic methods, discoveries concerning the properties of low-molecular weight carbodiimides and phosphane imide derivatives, as well as results on the fragmentation reactions of four-membered heterocyclic compounds containing oxygen, phosphorus, and nitrogen, and a better understanding of the diisocyanate polyaddition process are among the many by-products of this research. The “high- and low-temperature formation” of polycarbodiimides and the homogeneous and heterogeneous catalysis of this process are described, and the fundamental importance of four-membered ring fragmentation mechanisms resulting in the formation of phosphane imide derivatives is outlined. Interesting building blocks for the diisocyanate polyaddition and polycondensation processes can be synthesized by many derivatization reactions of oligomeric and high-molecular weight polycarbodiimides and polyuretonimines. The in situ production of polycarbodiimides via matrix reactions in flexible polyurethane foams leads to a cellular arrangement of the material due to the pronounced symmetrical growth processes. Combination-foams with increased carbonation tendencies are formed in this way. Attention is drawn to several industrial applications of α,ω-diisocyanatopolycarbodiimides, of high-molecular weight cross-linked polyuretonimines, and of polycarbodiimide foams. 相似文献
968.
均三氮苯类除草剂结构与活性的理论研究 总被引:1,自引:0,他引:1
利用Gaussian03程序包中的B3LYP方法,选择6-31G基组对均三氮苯类除草剂及类似衍生物2-(4-溴苄氨基)-4-甲基-6-三氟甲基-1,3,5-三氮苯进行了量子化学计算,从理论上讨论了它们的空间结构、电子结构特征与活性的关系.计算结果表明:三氮苯环与N(7)和N(8)原子形成了共轭结构,分子活性大小与LUMO轨道的得电子能力以及在LUMO轨道中占主要成分的原子有重要关系.N(7)和N(8)连接单个具有推电子能力的基团,有利于生物活性的提高.对于2-(4-溴苄氨基)-4-甲基-6-三氟甲基-1,3,5-三氮苯中,N(8)和C(9)是重要的活性部位,和传统的均三氮苯类除草剂分子相比,与D1蛋白上不同的氨基酸残基发生了键合作用. 相似文献
969.
J. Tolchard 《Journal of solid state chemistry》2007,180(10):2808-2815
The chemical and physical compatibility of SrCeO3 is investigated with respect to LaMO3 (M=Mn, Fe, Co) and La2−xSrxNiO4 (x=0, 0.8), via the reaction of fine-grained powder compacts and solid-state diffusion couples. Compositions were chosen so as to give predictive insight into possible candidate materials for all-oxide electrochemical devices. Results show the primary reaction in these systems to be the dissolution of SrO from SrCeO3 into the LaMO3/La2−xSrxNiO4, and corresponding formation of La-doped CeO2. Reaction kinetics are observed to be relatively fast, with element profiles suggesting the diffusion of Sr2+ in ceria to be surprisingly rapid. It is demonstrated that perovskite starting materials represent poor candidates for use with SrCeO3, reacting completely to form Ruddlesden-Popper/K2NiF4 type oxides. Reaction with La2NiO4 is less pronounced, and formation of secondary phases suppressed for the composition La1.2Sr0.8NiO4. It is thus concluded that Ruddlesden-Popper type oxides represent good candidate materials for use with a SrCeO3-based electrolytes when doped with appropriate levels of Sr. 相似文献
970.
R.-L. Yun Y.-M. Chang C.-H. Lin K.-H. Hu C.-M. Shu 《Journal of Thermal Analysis and Calorimetry》2006,85(1):107-113
In industrial processes, information
on the safety property of chemicals is essentially crucial for safe handling
during unit operations. Ensuring the safe use of combustible or flammable
substances in processes is unlikely without detailed investigations of their
flammability characteristics and related hazards. We studied 3-methyl pyridine
(3-picoline), e.g., flammability limits (LFL/UFL), maximum explosion pressure
(P
max), maximum
explosion pressure rise (dP/dt)max, minimum oxygen concentration
(MOC), vapor deflagration index (K
g),
and characterized the influence of inert steam (H2O)
on critical parameters for 3-picoline/water mixtures at 270°C, 1 atm,
various oxygen concentrations, and vapor mixing ratios (100/0, 30/70, 10/90
and 5/95 vol.%) with a 20-L-Apparatus in simulated conditions, respectively.
The results showed that the flammability characteristics
of 3-picoline(aq) all increased with the oxygen concentration.
However, as the composition of inert steam increased, the flammability parameters
and the degree of fire and explosion hazards were significantly reduced, instead.
This study elucidated the flammability properties of 3-picoline mixed with
inert steam. The conclusions could be applied to proactively prevent the relevant
processes from incurring fire and explosion accidents. 相似文献