理论计算化学研究方向
  

一、主要研究内容

光、电、磁等功能材料电子结构的理论研究;特殊拓扑结构分子的结构与性质;含额外电子体系的分子的结构与性质。

二、人员组成

黄俭根教授(博士)、王银峰(博士)、李佳(博士)、周光培(硕士)

三、主要承担项目

1.江西省教育厅科技项目“过渡金属氮氧自由基配合物磁偶合体系的理论研究”(赣教技字[2006]262号),(黄俭根主持)。

2.江西省科技厅工业攻关计划项目“光控磁分子开关的分子设计与研究”(黄俭根主持)。

3.江西省自然科学基金项目“莫比乌斯型开壳单态双自由基纳米体系的结构和特性研究”(王银锋主持)。

四、主要研究成果:

1.黄俭根,黄元河,刘若庄,聚茚并茚及其衍生物的理论研究,化学学报2000,58(4), 418.

2.黄俭根,环状聚茚并茚及其衍生物电子结构和磁性研究,化学学报2003, 61(5), 694.

3.黄俭根,施踏青,罗秋燕,聚磷氮烯及其衍生物电子结构的理论研究,化学学报200462(3),236.

4.黄俭根,张桂琴,黄元河,具有光控功能的两种氮氧自由基体系磁偶合作用的理论研究,化学学报2005, 63(20), 1895.

5Huang J-G, et al., Density Functional Theory Study on Antiferromagnetic Interactions in a Silver (I) Complex of Nitronyl Nitroxide, J. Magn. Magn. Mater. 2006, 299, 480.

6.周光培,黄俭根,应少明,罗秋燕,铜(Ⅰ)、银(Ⅰ)氧氮自由基配合物磁构效应的理论研究,井冈山大学学报,201031128-35.

7.黄俭根,刘治,周光培,异桥联(μ-Cl和μ-OCH3)双核铜(II)配合物磁偶合体系中桥联原子的轨道互补效应,井冈山大学学报,20072861-8.

8Wang Y-F,et al., The inter-ring σ/(π/π) covalent interactions of cyclodimes of benzenes. Phys. Chem. Chem. Phys. 2009, 11, 455-462.

9Wang Y-F,et al.,Excess electron is trapped in a large single molecular cage C60F60. J. Comput. Chem. 2010, 31, 195-203.

10Wang Y-F,et al.,Novel metal-[metal oxide]-nonmetal sandwich-like superalkali compounds Li3OMC5H5 (M = Be, Mg and Ca):  How to increase thearomaticity of Li3+ ring? Int. J. Quantum. Chem. 2010, 110, 1953-1963.

11Wang Y-F, et al.,M?bius basket molecule: structure and properties. Phys. Chem. Chem. Phys. 2010, 12, 8847-8855.

12Wang Y-F, et al.,Perfluorinated Exohedral Kalium-Metallofullerene K···CnFn (n = 20 or 60): Partial Interior and Surface Excess Electron State. Theor. Chem. Acc. 2010, 127, 641-650.

13Wang Y-F, et al.,Double-cage molecule confines an excess electron in e-@C24F22(NH)2C20F18 and e-@C20F18(NH)2C20F18: the inter-cage electron transition localization. J. Phys. Chem. A. 2010, 114, 11782-11787.

14Y-F, et al.,The lithium-orientation effect on the hyperpolarizability in the short zigzag-edged mono-lithiated aza-M?bius graphene ribbon [2,7] isomers. Int. J. Quantum. Chem. (In press).

15Wang Y-F, et al., Evolution of Lone Pair of Excess Electrons Inside Molecular Cages with the Deformation of the Cage in e(2)@C60F60 Systems. Journal of Computational Chemistry[J]. 2011, 32 (9), 2012-2021.

16Wang Y-F, et al., Evolution of excess electron binding motifs under both internal-push (from exo C-F bonds) and external-push (from endo C-F bonds) electron effects in endohedral metallofullerenes with endo C-F bonds. J. Phys. Org. Chem.[J]. 2012, 25 (8), 674-679.

17Wang Y-F, et al., Intercage Electron Transfer Driven by Electric Field in Robin-Day-Type Molecules. ChemPhysChem[J]. 2012, 13 (3), 756-761.