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The optimized molecular structures, harmonic vibrational wavenumbers, and the corresponding vibrational assignments of (1S,2S)-tramadol and (1R,2R)-tramadol are computationally examined using the B3LYP density functional theory method together with the standard 6–311++G(d,p) and def2-TVZP basis sets. The optimized structures show that phenolic rings of both 1R,2R and 1S,2S tramadol adopt planar geometry, which are slightly distorted due to the substitution at the meta-position; and the six-membered cyclohexane adopts a slightly distorted chair conformation. The 1S,2S enantiomer is energetically more favorable than 1R,2R with the energy differences of 1.32 and 1.03 kcal/mol obtained at B3LYP/6–311++G(d,p) and B3LYP/Def2-TVZP levels, respectively. The analysis of the binding pocket in the silico molecular docking with the m-opioid receptor shows that it originated two clusters with the 1S,2S enantiomer and one cluster with the 1R,2R enantiomer of tramadol. The results point to a more stable complex of the m-opioid receptor with the 1R,2R enantiomer of tramadol.  相似文献   
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A novel heterogeneous strong acid catalyst was synthesized through the copolymerization of p-toluenesulfonic acid and paraformaldehyde and utilized for the synthesis of fructone. The results showed that the catalyst was very efficient for the reaction with the yield over 95%. The advantages of extremely high density of acidity, high thermal and chemical stability, low cost for the simple synthetic procedure, and reusability made the catalyst one of the best choices for the reaction.  相似文献   
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Theoretical investigation on local electronic structure and stability of the π–π stacking interaction of pyrazinamide (PZA) with armchair (5,5) and zigzag (9,0) single‐walled carbon nanotubes (SWCNTs) is performed using density functional theory (DFT). PZA is physisorbed onto nanotube sidewall through interaction of π orbitals of PZA and SWCNT and the enhanced structural stability of PZA/SWCNT systems is due to weak side‐on rather than the head‐on π‐interactions. The physisorption of PZA onto SWCNT sidewall is thermodynamically favored; as a consequence, it modulates the electronic properties of pristine nanotube in the vicinity of Fermi region and π–π stacked interactions is stronger in (9,0) SWCNT compared to (5,5) SWCNT. The density of states (DOS) analysis show that PZA contributes toward the enhancement of electronic states. Projected DOS and frontier orbital analysis in the vicinity of Fermi level region suggest the electronic states to be contributed from SWCNT rather than PZA. In addition, hybrid DFT calculation which includes the dispersion correction is employed to explain the non‐covalent π–π stacking interaction between PZA and SWCNT. The local density approximation and GGA results are compared with DFT‐D to explain near about accurately the weak nonbonded van der Waals interactions between PZA and SWCNTs. © 2012 Wiley Periodicals, Inc.  相似文献   
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白光有机发光二极管(OLED)是新一代健康节能照明光源,光效性能已超过荧光灯水平。自从OLED技术问世以来,研究人员陆续开展了关于OLED照明的研究工作。本文介绍了OLED照明的特点,以及国内外OLED照明发展现状,讨论了发展OLED照明技术和装备国产化所亟待解决的重大难题和面临的挑战,重点论述了发展高效大面积OLED照明器件制备技术及推动OLED照明产业化的重要意义。  相似文献   
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Yu Han 《Optimization》2016,65(7):1337-1347
This paper aims at investigating the continuity of the efficient solution mapping of perturbed vector optimization problems. First, we introduce the concept of the level mapping. We give sufficient conditions for the upper semicontinuity and the lower semicontinuity of the level mapping. The upper semicontinuity and the lower semicontinuity of the efficient solution mapping are established by using the continuity properties of the level mapping. We establish a corollary about the lower semicontinuity of the minimal point set-valued mapping. Meanwhile, we give some examples to illustrate that the corollary is different from the ones in the literature.  相似文献   
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Let (P) denote the vector maximization problem
where the objective functions f i are strictly quasiconcave and continuous on the feasible domain D, which is a closed and convex subset of R n . We prove that if the efficient solution set E(P) of (P) is closed, disconnected, and it has finitely many (connected) components, then all the components are unbounded. A similar fact is also valid for the weakly efficient solution set E w (P) of (P). Especially, if f i (i=1,...,m) are linear fractional functions and D is a polyhedral convex set, then each component of E w (P) must be unbounded whenever E w (P) is disconnected. From the results and a result of Choo and Atkins [J. Optim. Theory Appl. 36, 203–220 (1982.)] it follows that the number of components in the efficient solution set of a bicriteria linear fractional vector optimization problem cannot exceed the number of unbounded pseudo-faces of D.  相似文献   
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探讨了n维复形上一类具有混合约束的多目标规划问题,并运用代数拓扑方法得出这类规划问题的有效解。  相似文献   
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基于条件VaR(CVaR)的投资组合优化模型及比较研究   总被引:6,自引:0,他引:6  
在总结投资组合优化模型的基础上 ,详细分析了 Va R和 CVa R的概念及重要性质 ,分析了将 Va R和 CVa R应用于决策问题的处理技巧 .针对传统均值—方差模型 ,提出不考虑各种限定条件的基于条件Va R( CVa R)的投资组合优化模型以及考虑限定条件的一般模型 .针对模型的适用性 ,详细比较了 CVa R模型和均值—方差模型的应用复杂性 ,并利用实际数据进行了对比 .  相似文献   
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