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There are 15 papers published in subject: > since this site started. |
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1. MechGen: a program for automatic mechanism generation of the large hydrocarbons | |||
Li Jun ,Li Xiangyuan ,Li Zerong | |||
Chemistry 10 February 2009 | |||
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Abstract:A new reaction mechanism generator MechGen is used to automatically produce elementary reactions of large hydrocarbons. The code is based on canonical treelike description of molecules and free radicals. Each species is canonically represented through the SMILES-like approach. The mechanism is generated using a set of reaction patterns. These patterns are the internal representations for a given class of reaction thus allow us to eliminate unimportant product species a priori. Kinetic parameters are sorted by reaction pattern, i.e. same pattern same kinetic parameters. Theoretical background and test cases on combustion of hydrocarbons are presented. | |||
TO cite this article:Li Jun ,Li Xiangyuan ,Li Zerong . MechGen: a program for automatic mechanism generation of the large hydrocarbons[OL].[10 February 2009] http://en.paper.edu.cn/en_releasepaper/content/28700 |
2. Synthesis and Characterization of multi-walled carbon nanotube/gold nanoparticle heterojunctions | |||
Xiumei Feng,Jianqiang Hu,Xiaohua Chen,Jingsi Xie,Yuying Liu | |||
Chemistry 20 January 2009 | |||
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Abstract:Multi-walled carbon nanotube/gold nanoparticle (MWCNT/Au) heterojunctions were synthesized in high yield by a sulfhydryl-functionalized self-assembly strategy. Component, size, structure, morphology, and bond mode of the MWCNT/Au heterojunctions prepared thus were investigated and demonstrated by TEM, SEM, XRD, EDS, FTIR, and UV-vis measurements. And that cyclic voltammogram and EIS studies indicate that the MWCNT/Au heterojunctions have novel electron transfer property, which retard electron transfer of the HRP or the ferricyanide in the underlying electrodes. We believe that the MWCNT/Au heterojunctions with high-stability and unique electrical property are expected to find potential applications for nanodevices. | |||
TO cite this article:Xiumei Feng,Jianqiang Hu,Xiaohua Chen, et al. Synthesis and Characterization of multi-walled carbon nanotube/gold nanoparticle heterojunctions[OL].[20 January 2009] http://en.paper.edu.cn/en_releasepaper/content/28081 |
3. Synthesis, Crystal Structure and Theoretical Calculation of DNAZ•NTO | |||
Li Zhaona,Ma Haixia,Yan Biao,Guan Yulei,Song Jirong | |||
Chemistry 16 January 2009 | |||
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Abstract:DNAZ•NTO was prepared by mixing 3,3-dinitroazetidine(DNAZ) and 3-nitro-1,2, 4-triazol-5-one (NTO) in ethanol solution. Single crystals suitable for X-ray measurement were obtained. DNAZ•NTO crystallizes in the monoclinic system, space group P21/n with unit cell parameters of a = 1.4970 (4) nm, b =0.6325 (2) nm, c =2.2347 (7) nm,β=96.55 (1), V = 2.1022(11) nm3 , Z = 8. Based on the analysis of the molecule structure, the theoretical investigation of the title compound was carried out with B3LYP method on 6-311++G(**) basis set, and the natural atomic charge and bond orbital analyses were also performed. | |||
TO cite this article:Li Zhaona,Ma Haixia,Yan Biao, et al. Synthesis, Crystal Structure and Theoretical Calculation of DNAZ•NTO[OL].[16 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27965 |
4. Influence of an external magnetic field on the formation of self-assembled monolayers of dodecanethiol on polycrystalline gold electrode | |||
Jiongjia Cheng,Jianyuan Dai,Jing Jin,Zhiguo Li,Yongbo Sun,Shuping Bi | |||
Chemistry 13 January 2009 | |||
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Abstract:This paper reports the preparation of dodecanethiol self-assembled monolayers (C12SH-SAMs) on polycrystalline gold electrodes in a magnetic field. The qualities of C12SH-SAMs were characterized by both cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). The results show that highly dense and well-ordered SAMs could form in a relatively short time (3 h), which had similar properties as the SAMs formed by common immersing protocol (24 h), indicating that the rate of SAMs formation increased under an external magnetic field compared with the natural self-assembly process. Moreover, the results of CV and EIS measurements also suggested that the presence of a magnetic field had influenced the properties of the SAMs; the stronger magnetic intensity can help to obtain more denser and well-ordered SAMs. This may be due to the magnetohydrodynamic effect and the orientation function of magnetic field on molecules. | |||
TO cite this article:Jiongjia Cheng,Jianyuan Dai,Jing Jin, et al. Influence of an external magnetic field on the formation of self-assembled monolayers of dodecanethiol on polycrystalline gold electrode[OL].[13 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27743 |
5. Magnetic Behaviour and Crystal Structure of the New Complex Compound [Cu2(ClCH2COO)(2,2′-bpy)2(OH)(H2O)](NO3)2 | |||
Gao yanfang,Zheng Guang,Jing ZhongCheng,Cheng Liang | |||
Chemistry 17 January 2008 | |||
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Abstract:The article present first-principles investigations of the Crystal structure and magnetic properties of [Cu2(ClCH2COO)(2,2′-bpy)2(OH)(H2O)](NO3)2 in the crystalline state. The calculations are mainly based on the local density approximation within density functional theory,The predicted structural and magnetic properties of [Cu2(ClCH2COO)(2,2′-bpy)2(OH)(H2O)](NO3)2 are generally in good agreement with recent work.. The magnetic behaviour of the compound were measured with a SQUID magnetometer (MPMS5, Quantum Design) in a temperature range of 1.76 to 300 K (μ=10-6emu). The intramolecular interaction within the dimeric unit is described by the Heisenberg model with a spin Hamiltonian Hˆ ex = –2JexSˆ Cu1•Sˆ Cu2 (SˆCu1 = SˆCu2=1/2),The magnetic data were interpreted considering exchange interactions within the dimeric unit (Jex =-0.36 cm–1 ,g =2.07 ). | |||
TO cite this article:Gao yanfang,Zheng Guang,Jing ZhongCheng, et al. Magnetic Behaviour and Crystal Structure of the New Complex Compound [Cu2(ClCH2COO)(2,2′-bpy)2(OH)(H2O)](NO3)2[OL].[17 January 2008] http://en.paper.edu.cn/en_releasepaper/content/18160 |
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