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1. Theoretical Study of Boron Carbonyl Compounds B6(CO)6 (n=1-6) | |||
Xiao-Qing Zhang,Hai-Shun Wu,Xiao-Qin Pei | |||
Chemistry 13 January 2010 | |||
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Abstract:The boron carbonyl compounds B6(CO)n(n=1-6) have been optimized with HF/3-21G and B3LYP/6-31G*(DFT). Our calculations show that the most stable B6(CO)n(n=1~6) have planar structures at B3LYP/6-31G*. With the exceptional of the triplet B6(CO)3-D2h and B6(CO)4-C2h, other four ground structures are singlet. The vibrational frequencies, carbonyl average binding energy and NICS (Nuclear Independent Chemical Shift) of these compounds also have been discussed. | |||
TO cite this article:Xiao-Qing Zhang,Hai-Shun Wu,Xiao-Qin Pei. Theoretical Study of Boron Carbonyl Compounds B6(CO)6 (n=1-6)[OL].[13 January 2010] http://en.paper.edu.cn/en_releasepaper/content/38877 |
2. A novel large Ni-azido circle with co-ligands-tridentate (NNO) Schiff bases: hexagonal structure and ferromagnetic property | |||
Sun Baiwang ,Chen Xiaodan | |||
Chemistry 24 December 2009 | |||
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Abstract:Reaction of nickel acetate tetrahydrate with Schiff base 2-[(pyridin-2-ylmethylimino) methyl] phenol (HL) in methanol-water solution, adding with NaN3 as the bridging ligand, yields the complex [Ni(L)(μ1,1-N3)H2O]6⋅H2O (1). The X-ray structure determination shows that the complex is nearly a perfect hexagonal structure and the temperature (2-300 K) dependent magnetic susceptibility indicates it possesses ferromagnetic behavior. | |||
TO cite this article:Sun Baiwang ,Chen Xiaodan. A novel large Ni-azido circle with co-ligands-tridentate (NNO) Schiff bases: hexagonal structure and ferromagnetic property[OL].[24 December 2009] http://en.paper.edu.cn/en_releasepaper/content/38046 |
3. Synthesis, crystal structure and magnetic properties of a new mixed-valence [MnII2MnIII2] polynuclear manganese cluster | |||
Sun Baiwang,Chen Xiaodan,Li Xiubing,Li Zhongshu,Zhao Qihua | |||
Chemistry 24 December 2009 | |||
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Abstract:A new tetranuclear manganese complexes containing pivalate ligands, [Mn4O2(OOCCMe3)6(phen)2] (1) (phen = 1,10-phenanthroline) was synthesized and structurally characterized by X-ray diffraction analysis. The crystal structure analyses show that the compound 1 crystallize in the space groups P21/n possessing a tetranuclear core, which is an exact planar unit bridged by two μ3-oxide atoms. The study of the temperature dependent magnetic susceptibilities revealed the compound shows antiferromagnetism. | |||
TO cite this article:Sun Baiwang,Chen Xiaodan,Li Xiubing, et al. Synthesis, crystal structure and magnetic properties of a new mixed-valence [MnII2MnIII2] polynuclear manganese cluster[OL].[24 December 2009] http://en.paper.edu.cn/en_releasepaper/content/38034 |
4. 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 |
5. Tetrahedron bonding of C, N, and O involved reaction at surfaces | |||
Sun Changqing | |||
Chemistry 14 November 2007 | |||
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Abstract:In order to gain improved understanding of the kinetics and dynamics of C, N, and O reaction with a solid surface, it is essential to focus on the reaction from the perspectives of bond formation, bond dissociation, bond relaxation, bond vibration, and the consequences on charge polarization and repopulation as well as the energetic response of the involved atoms and valence electrons. The sp-orbital hybridization is suggested necessary for the C,N, and O involved reactions with associations of anisotropic bonding and valence identities and the localized energy states of bonding pairs, nonbonding lone pairs, and the lone pair induced antibonding dipoles, as well as the hydrogen bond like and the C-H bond like states, which could unify the observations using atomistic microscopy, crystallography, electronic and vibronic spectroscopes, and provide guidelines for functional materials design. | |||
TO cite this article:Sun Changqing. Tetrahedron bonding of C, N, and O involved reaction at surfaces[OL].[14 November 2007] http://en.paper.edu.cn/en_releasepaper/content/16331 |
6. QSAR Studies on 7-substituted Fluoroquinolones | |||
Ju-Li Xu,Shu-Lin Gao,Xiang-Fei Zhang,Yi-Ping Xie,Xiao-Hong Huang,Xiao-Guang Xie | |||
Chemistry 23 December 2005 | |||
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Abstract:The PM3 and B3LYP methods were employed to calculate a number of molecular properties of 7-substituted fluoroquinolones. The correlation between biological activity (against gram-positive organisms or gram-negative organisms) and structural properties was obtained by using the multiple linear regression (MLR) methods. The best model generated correlates the antibacterial activity with EHOMO and QF8 for gram-positive organisms, and EHOMO and dipole moment for gram-negative organisms, respectively. | |||
TO cite this article:Ju-Li Xu,Shu-Lin Gao,Xiang-Fei Zhang, et al. QSAR Studies on 7-substituted Fluoroquinolones[OL].[23 December 2005] http://en.paper.edu.cn/en_releasepaper/content/4601 |
7. Four-stage Cu3O2 bonding quantum kinetics | |||
Sun Changqing | |||
Chemistry 19 July 2005 | |||
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Abstract:Four-stage Cu3O2 bonding quantum kinetics on Cu(001) surface has been quantified with the combinaion of STM and LEED. | |||
TO cite this article:Sun Changqing. Four-stage Cu3O2 bonding quantum kinetics[OL].[19 July 2005] http://en.paper.edu.cn/en_releasepaper/content/2483 |
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