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801.
用XRD、IR和TPR等技术研究了钙钛矿型复合氧化物的晶体结构及其反应性能.整个组成范围内,LaNi_(i-x)Mn_xO_3(0.0≤x≤1.0)体系都生成单一钙钛矿相;x=0.0,0.6≤X≤1.0时为菱形晶系,0.2≤x≤0.5为立方晶系.IR和TPR研究表明,晶体结构对B—O键合作用存在较大影响.CO微反考察表明,本体系的催化活性与晶系存在密切关系,晶体对称性越高,反应活性越低.说明钙钛矿型复合氧化物的催化活性与体系活性中心的B—O键合作用能力有关. 相似文献
802.
在添加了15%Li_2O的NdMO_3(M=Cr、Mn、Fe、Co、Ni)上进行了甲烷氧化偶联(OCM)反应研究.通过改变反应气中CH_4:O_2浓度比,在氧化态和“脱氧态”催化剂上的CH_4脉冲反应,探讨了表面吸附氧和晶格氧在OCM反应中的作用以及NdMO_3中不同金属离子(M)对OCM反应活性的影响等. 相似文献
803.
针对专用集成电路(ASIC)设计中功能验证的效率和完备性问题,以验证方法学手册(VMM)为基础搭建了串行高级技术附件(SATA)控制器分层式验证平台.验证组件的实现大量重用验证知识产权核(VIP),在采用随机激励的基础上以覆盖率统计驱动验证的过程,根据SATA控制器的功能设计记分牌进行结果的自动化比对.实验结果表明,这些方法提高了功能验证的效率,保证了验证的完备性,最终功能覆盖率达到98.25%. 相似文献
804.
Lijun Yang Dawei Wang Dejun Ma Di Zhang Nuo Zhou Jing Wang Han Xu Zhen Xi 《Molecules (Basel, Switzerland)》2021,26(22)
A series of novel 3-phenoxy-4-(3-trifluoromethylphenyl)pyridazines 2–5 were designed, based on the structure of our previous lead compound 1 through the in silico structure-guided optimization approach. The results showed that some of these new compounds showed a good herbicidal activity at the rate of 750 g ai/ha by both pre- and post-emergence applications, especially compound 2a, which displayed a comparable pre-emergence herbicidal activity to diflufenican at 300–750 g ai/ha, and a higher post-emergence herbicidal activity than diflufenican at the rates of 300–750 g ai/ha. Additionally, 2a was safe to wheat by both pre- and post-emergence applications at 300 g ai/ha, showing the compound’s potential for weed control in wheat fields. Our molecular simulation studies revealed the important factors involved in the interaction between 2a and Synechococcus PDS. This work provided a lead compound for weed control in wheat fields. 相似文献
805.
Searching for functional polyesters with stability and degradability is important due to their potential applications in biomedical supplies, biomass fuel, and environmental protection. Recently, a cyclobutane-fused lactone (CBL) polymer was experimentally found to have superior stability and controllable degradability through hydrolysis reactions after activation by mechanical force. In order to provide a theoretical basis for developing new functional degradable polyesters, in this work, we performed a detailed quantum chemical study of the alkaline and acidic hydrolysis of CBL using dispersion-corrected density functional theory (DFT-D3) and mixed implicit/explicit solvent models. Various possible hydrolysis mechanisms were found: BAC2 and BAL2 in the alkaline condition and AAC2, AAL2, and AAL1 in the acidic condition. Our calculations indicated that CBL favors the BAC2 and AAC2 mechanisms in alkaline and acidic conditions, respectively. In addition, we found that incorporating explicit water solvent molecules is highly necessary because of their strong hydrogen-bonding with reactant/intermediate/product molecules. 相似文献
806.
Russian Journal of Organic Chemistry - (Z)-2-(5-Amino-1,2,4-thiadiazole-3-yl)-2-(methoxyimino)acetic acid, an important intermediate product in the synthesis of Ceftobiprole, was prepared... 相似文献
807.
Electronic properties of polyoxometalate derivatives [(C2B9H11) M'M5O18]n‐ (M' = TiIV,MoVI, WVI; M = MoVI,WVI): Protonation,Electronic Spectra,and Redox Properties 下载免费PDF全文
Nana Ma Shujun Li Likai Yan Wenyong Wang Yongqing Qiu Guisheng Zhang 《International journal of quantum chemistry》2016,116(5):396-404
Density functional theory is used to study the electronic structures and properties of Lindqvist‐type polyoxometalates‐supported organometallic compounds [LM'M5O18]n– (L = [C2B9H11]2– (Cb), [C5H5]– (Cp); M' = TiIV, MoVI, WVI; M = MoVI, WVI). [(Cb)M'M5O18]n– are a series of novel compounds designed in this work, based on related experiment. The calculated results reveal that the Cb ligand is able to form a σ, 2π triple bond with M', which is similar to the bond character in [(Cp)M'M5O18]n–. However, comparing with the protonation, electronic spectra and redox properties of [(Cp)M'M5O18]n– and [M'M5O19]n–, [(Cb)M'M5O18]n– species show the advantageous electronic properties owning to the superior electron donating ability of the Cb ligand. © 2015 Wiley Periodicals, Inc. 相似文献
808.
探讨CS-244/344红外碳硫测定仪检定规程在实际运用中存在的几个问题及相应的对策。 相似文献
809.
Treatment of the enolates of 4 generated from the asymmetric Strecker reaction products with alkyl halides or aldehydes provided the corresponding functionalized products with high diastereoselectivity. Deprotection of these products afforded the corresponding enantiopure alpha,alpha-dialkyl amino acids. 相似文献
810.