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三重态类硅烯HB=SiLiF的结构及其与R—H(R=F,OH,NH_2)的插入反应
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作者 李文佐 祝洪杰 +2 位作者 程建波 李庆忠 宫宝安 《物理化学学报》 SCIE CAS CSCD 北大核心 2010年第9期2543-2548,共6页
用密度泛函理论(DFT)和二次组态相互作用(QCISD)方法研究了三重态类硅烯HB=SiLiF的结构及其与RH(R=F,OH,NH2)的插入反应.计算结果表明,类硅烯HB=SiLiF有三种平衡构型,其中四元环构型能量最低,是其存在的主要构型.HB=SiLiF与HF,H2O和NH3... 用密度泛函理论(DFT)和二次组态相互作用(QCISD)方法研究了三重态类硅烯HB=SiLiF的结构及其与RH(R=F,OH,NH2)的插入反应.计算结果表明,类硅烯HB=SiLiF有三种平衡构型,其中四元环构型能量最低,是其存在的主要构型.HB=SiLiF与HF,H2O和NH3发生插入反应的机理相同.QCISD/6-311++G(d,p)//B3LYP/6-311+G(d,p)计算的三个反应的势垒分别为124.85,140.67和148.16kJ·mol-1,反应热分别为-2.22,20.08和23.22kJ·mol-1.相同条件下发生插入反应时,反应活性都是H—F>H—OH>H—NH2. 展开更多
关键词 插入反应 类硅烯HB=SiLiF B3LYP QCISD
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Paleoproterozoic Underwater Volcanism and Microfossil-Like Structures in the Metasedimentary Siliceous Rocks,Hogland Island,Russia
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作者 Anatoly M.Belyaev 《Journal of Earth Science》 SCIE CAS CSCD 2018年第6期1431-1442,共12页
Geological surveys showed that rhyolite and basalt strata with pillow structures typical for underwater volcanism form sheets over the Svecofennian basement. Original geochemical and isotope-geochemical data confirmed... Geological surveys showed that rhyolite and basalt strata with pillow structures typical for underwater volcanism form sheets over the Svecofennian basement. Original geochemical and isotope-geochemical data confirmed that the rhyolites were formed contemporaneously with the rapakivi granites of the Wiborg Massif(1 640 Ma), and the basalts are similar to gabbro-anorthosites. Abnormally high content of K2O and relatively low content of Na2O in rhyolites and basalts are interpreted as a result of hydrothermal interaction of eruptive magmas with K-enriched hot seawater. The strata of siliceous metasedimentary rocks(microquartzites) within basaltic and rhyolitic lavas were formed in processes of chemogenic sedimentation and subsequent contact metamorphism during underwater volcanism. Microquartzites showed carbon vastly depleted of heavy isotope 13С. This is typical for rocks formed with participation of living substance. The Raman spectra of the remaining carbon-containing substance have graphite bands. In the microquartzites among basalts and rhyolites we found a community of structures with external and internal morphology similar to modern or fossilized marine microorganisms: spiral cyanobacterias, amoebas, diatoms, foraminifers, virus capsids, flagellates and multicellular organisms. It is assumed that these silificated and ferruginizated microfossils represent the Paleoproterozoic community of marine microorganisms. 展开更多
关键词 submarine volcanism siliceous rocks silification Paleoproterozoic microfossils carbon isotopes
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