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NC3O分子体系的异构化及其结构和性能的理论研究
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作者 赵莹 孙家锺 黄旭日 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2008年第12期2457-2461,共5页
采用DFT,QCISD及CCSD(T)方法,对NC3O分子体系的异构化进行了系统的研究,得到了5个稳定的异构体,其中包括4个链状异构体和1个带有支链的平面结构异构体.这5个稳定异构体都具有较高的动力学和热力学稳定性.
关键词 nc3o 势能面 异构体 结构
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冠醚配合物:[K(DB18C6)]_2[Co(NCS)_4]C_3H_6O的合成与结构研究
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作者 贺媛 李大成 +1 位作者 窦建民 马寿欣 《聊城师院学报(自然科学版)》 2002年第2期16-18,共3页
合成了二苯并18冠6冠醚配合物:[K(DB18C6)]2[Co(NCS)4]C3H6O,并通过元素分析、红外光谱及X-射线单晶衍射对结构进行了分析.配合物为:单斜晶系、空间群C2/C.晶体学数据:a=2.051(8),b=1.517 4(7),c=1.912 5(8)nm,β=92.422(8)... 合成了二苯并18冠6冠醚配合物:[K(DB18C6)]2[Co(NCS)4]C3H6O,并通过元素分析、红外光谱及X-射线单晶衍射对结构进行了分析.配合物为:单斜晶系、空间群C2/C.晶体学数据:a=2.051(8),b=1.517 4(7),c=1.912 5(8)nm,β=92.422(8)°,V=5.927(4)nm3,Z=4,Dcalc=1.352 g·cm-3,F(000)=2 516,R1=0.061,wR=0.126 5.配合物由两个[K(DB18C6)]+配阳离子、一个[Co(NCS)4]2-配阴离子和一个C3H6O分子组成.四个硫氰酸根的氨原子与钴原子配位,[Co(NCS)4]2-为四面体构型.K+除与冠醚环6个氧原子成键外还与丙酮氧原子配位成键. 展开更多
关键词 冠醚配合物 [K(DB18C6)]2[Co(NCS)4]C3H6O 二苯并18冠6 钴配合物 合成 晶体结构 配位性能
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O_2/EAHQ/[C_5H_5NC_(16)H_(33)]_3PW_4O_(16)体系对苯乙烯选择性催化环氧化 被引量:7
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作者 周宁 奚祖威 +1 位作者 曹国英 范淑华 《分子催化》 EI CAS CSCD 北大核心 2001年第2期113-118,共6页
考察了 O2 / 2 -乙基蒽氢醌 (EAHQ) / [C5 H5 NC1 6 H33]3PW4O1 6 催化体系对苯乙烯选择性环氧化中的溶剂效应和催化剂稳定性等 .发现在邻苯二甲酸二甲酯和磷酸三丁酯的混合溶剂中 ,由于邻苯二甲酸二甲酯的配位作用较强 ,对催化剂的活... 考察了 O2 / 2 -乙基蒽氢醌 (EAHQ) / [C5 H5 NC1 6 H33]3PW4O1 6 催化体系对苯乙烯选择性环氧化中的溶剂效应和催化剂稳定性等 .发现在邻苯二甲酸二甲酯和磷酸三丁酯的混合溶剂中 ,由于邻苯二甲酸二甲酯的配位作用较强 ,对催化剂的活性有抑制作用 ;若以甲苯取代部分邻苯二甲酸二甲酯 ,催化剂有较好的活性、较高的选择性及很好的稳定性 .当催化剂的摩尔用量从 2 -乙基蒽氢醌的 1/ 10 0减少到 1/ 80 0时 ,反应结果基本保持不变 .该体系对环氧苯乙烷的选择性达 92 % ,催化剂的转化数达 5 0 展开更多
关键词 分子氧 2-乙基蒽氢醌 [C5H5NC16H33]3PW4O16 环氧化 苯乙烯 环氧苯乙烷 催化剂
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Metal-organic frameworks derived flower-like Co_3O_4/nitrogen doped graphite carbon hybrid for high-performance sodium-ion batteries 被引量:3
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作者 Haifeng Xu Guang Zhu Baoming Hao 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2019年第1期100-108,共9页
In this work, a novel flower-like cobalt-based metal organic frameworks(MOFs) self-assembled by Co^(2+) and nicotinic acid have been designed and synthesized. After a simple annealing treatment, Co_3O_4 nanoparticles ... In this work, a novel flower-like cobalt-based metal organic frameworks(MOFs) self-assembled by Co^(2+) and nicotinic acid have been designed and synthesized. After a simple annealing treatment, Co_3O_4 nanoparticles in-situ decorating on nitrogen doped graphite carbon-sheet(Co_3O_4/NC) were obtained. The resultant Co_3O_4/NC hybrid with unique flower-like structure and ration combination of Co_3O_4 nanoparticles and nitrogen doped graphite carbon, endowing the hybrid with enhanced electrical conductivity,short ion diffusion pathways and rich porosity to the materials, which can largely alleviate the problems of Co_3O_4 such as inferior intrinsic electrical conductivity, sluggish ion kinetics and large volume change upon cycling. When evaluated as anode material for sodium-ion batteries(SIBs), the Co_3O_4/NC hybrid exhibits satisfied reversible capacity(213.9 mAh g^(-1) after 100 cycles at 0.1 A g^(-1) ), excellent rate capability(145.4 m Ah g^(-1) at 2 A g^(-1) and 130.1 mAh g^(-1) at 4 A g^(-1) ) and robust long-term cycling stability(120.1 m Ah g^(-1) after 2000 cycles at 0.5 A g^(-1) ), showing great potential for high-performance SIBs. 展开更多
关键词 Co3O4/NC HYBRID METAL-ORGANIC frameworks Sodium-ion batteries HIGH-PERFORMANCE
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Low temperature heat capacities and thermodynamic properties of rare earth triisothiocyanate hydrates——Pr(NCS)_3· 7H_2O and Nd(NCS)_3· 7H_2O
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作者 谭志诚 Matsuo Takasuke +4 位作者 Suga Hiroshi 张志英 尹敬执 蒋本杲 孙同山 《Science China Chemistry》 SCIE EI CAS 1996年第3期276-284,共9页
Heat capacities of Pr(NCS)3·7H2O and Nd(NCS)3· 7H2O haw been measured from 13 to 300 K by using a fully automated adiabatic calorimeter. Schottky anomaly was observed for Pr(NCS)3·7H2O below 50 K. The p... Heat capacities of Pr(NCS)3·7H2O and Nd(NCS)3· 7H2O haw been measured from 13 to 300 K by using a fully automated adiabatic calorimeter. Schottky anomaly was observed for Pr(NCS)3·7H2O below 50 K. The polynomial equations for calculating the heat capacity values of the two compounds in the range of 13-300 K were obtained by the least-squares fitting based on the experimental Cp data. The Cp values below 13 K were estimated by using the Debye-Einstein and Schottky heat capacity functions. The standard molar thermodynamic functions were computed from 0 to 300 K. The standard entropies and Gibbs energies of formation of the two compounds were also calculated. 展开更多
关键词 heat capacity thermodynamic functions rare earth Pr(NCS)3·7H2O Nd(NCS)3·7H2O.
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LOW-TEMPERATURE HEAT CAPACITIES AND THERMODYNAMIC PROPERTIES OF LANTHANUM AND CERIUM TRIISOTHIOCYANATE HYDRATESI (Ⅰ)——La(NCS)_3, 7H_2O AND Ce(NCS)_3. 7H_2O
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作者 谭志诚 松尾隆祐 +4 位作者 菅宏 张志英 尹敬执 蒋本杲 孙同山 《Science China Chemistry》 SCIE EI CAS 1992年第4期391-403,共13页
The heat capacities of La(NCS)_3. 7H_2O and Ce(NCS)_3. 7H_2O have been measured from 13 to 300K with a fully-automated adiabatic calorimeter. The construction and procedures of the calorimetric system are described in... The heat capacities of La(NCS)_3. 7H_2O and Ce(NCS)_3. 7H_2O have been measured from 13 to 300K with a fully-automated adiabatic calorimeter. The construction and procedures of the calorimetric system are described in detail. No obvious thermal anomaly was observed for both compounds in the experimental temperature range. The polynomial equations for calculating the heat capacity values of the two compounds in the range 13—300K were obtained by the least-squares fitting based on the experimental C_p data. The C_p values below 13K were estimated by using the Debye and Einstein heat Capacity functions. The standard molar thermodynamic functions were calculated from 0 to 300K. Gibbs energies of formation were also calculated. 展开更多
关键词 heat capacity cryogenic adiabatic calorimeter thermodynamic runctions La(NCS)_3. 7H_2O_2 Ce(NCS)_3. 7H_2O.
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