1. 修改并补充了传统的判定铁磁耦合单元的方法
2. 首次揭示出影响双及多自由基体系高自旋基态稳定性且具有普遍意义的自旋分布规律，和具有稳定高自旋基态的结构规则。为设计新型的高自旋分子提供指导性理论依
3. 提出了集稳定自旋中心与多耦合通道于一体的新概念，据此可设计系列稳定的实用型高自旋分子
4. 提出了利用杂自旋中心和铁磁耦合单元设计高自旋分子的新规则，为高自旋分子的实验工作提供了可行性范围，有效避免了人力与财力的浪费
5. 给出分子间铁磁耦合的正确图象，和三维空间内的磁相互作用模式，从理论上探索利用分子间氢键构造有机铁磁材料的可能性
6. 研究了顺磁离子与卡宾及氮氧自由基通过吡啶、联吡啶、三吡啶形成配合物的磁相互作用机制。发现了卡宾及氮氧自由基在配体上的取代基位置应该选择4位，才能有效地与顺磁离子发生相互作用
7. 利用化学键分解解析方法处理金属有机配合物，发现了配体的络和方式与静电势能及材料发光性能间的本质关系。
8. 利用量子化学手段处理化学传感器体系，揭示出其高选择性的内在因素
学术论文目录：
1. G. Gahungu, J. Zhang “Molecular geometry, electronic structure and optical properties study of meridianal tris(8-hydroxyquinolinato)gallium(III) with ab initio and DFT methods” J. Mol. Structure: THEOCHEM (2005) in press.
2. G. Gahungu, J. Zhang ““CH”/N substituted mer-Gaq3 and mer-Alq3 derivatives: an effective approach for the tuning of emitting color” ” J. Phys. Chem. A (2005) in press.
3. Y. Zhao, Q. Liu, J. Zhang, Z. Liu “Heteroatom-substituted expanded radialenes: one-pot synthesis and characterization of expanded 1,3-dithiolane[n]radialenes” J. Org. Chem. (2005) in press.
4. G. Gahungu, J. Zhang “DFT and TD-DFT investigation of the ground and excited states for dinuclear and mononuclear copper(I) and silver (I) complexes of 3,5-bis(trifluoromethyl)pyrazole and related bis(pyrazolyl)borate” Chem. Phys. Lett. 410(2005)302-306.
5. J. Zhang, G. Frenking “Quantum chemical analysis of the chemical bonds in tris(8-hydroxyquinolinato)aluminum as emitting material for OLED” J. Phys. Chem. A 108(2004)10296-10301
6. J. Zhang, G. Frenking “Quantum chemical analysis of the chemical bonds in Mq3(M=AlIII, GaIII) as emitting material for OLED” Chem. Phys. Lett. 394(2004)120-125
7. G. Gahungu, B. Zhang, J. Zhang “Theoretical study of tris(o-phenylenedioxy)cyclotrisphosphazene(TPP) electronic structure with ab initio and DFT methods” Chem. Phys. Lett.388(2004)422-426.
8. J. Zhang*, L. Wang, R. Wang, N. Koga "The effective position of radical substitution on pyridine ligands for the exchange interaction in 1:2 complexes of paramagnetic ion and organic radicals: a DFT study" Synth. Met. 137(2003)1355-1356.
9. J. Zhang*, L. Lv, L. Wang, R. Wang, "The theoretical investigation of interaction between mono organic radicals and paramagnetic ions through bipyridine ligands" Synth. Met. 137(2003)1347-1348.
10. J. Zhang*, L. Wang, H. Zhang, R. Wang, "Ab initio study for the effect of hydrogen bonds in the intermolecular interaction between high-spin molecules" Synth. Met. 137(2003)1349-1350.
11. H. Tong, G. Zhou, L. Wang, J. Zhang, "Novel highly selective anion chemosensors based on 2,5-bis(2-hydroxyphenyl)-1,3,4-oxadiazole" Tetrahedron Letters, 44(2003)131-133.
12. J. Zhang, M. Suehiro, A. Sakane, S. Karasawa, T. Akita, N. Koga, "Theoretical study on the exchange interaction between metal ion and organic radical through pyridine, bipyridine and terpyridine ligands"Mol. Cryst. Liq. Cryst, 376(2002)431-436
13. J. Zhang*, H. Zhang, L. Wang, R. Wang, L. Wang, "Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals" Sci. China Ser. B. 43(2000)524-530.
14. J. Zhang, R. Wang, L. Wang, "The intermolecular coupling through space for stacked high spin molecules"Synth. Met. 103(1999)2273-2274.
15. J. Zhang, G. Yang, R. Wang, L. Wang, "A rule to design high spin molecules with hetero-spin centers"Chem.Res. Chinese U. 15(1999)337-342.
16. J. Zhang, G. Yang, R. Wang, L. Wang, "The design of novel high spin molecules with two-atoms spin centers"Chem.Res. Chinese U. 15(1999)385-387.
17. J. Zhang, R. Wang, L. Wang, M. Baumgarten, "Using triazine as coupling unit for intramolecular ferromagnetic coupling of multiradicals" Chem. Phys.246(1999)209-215.
18. J. Zhang, P. M. Lahti, R. Wang, "Theoretical design of high spin organic molecules with two-center, three electron spin-containing units" J. Phys. Org. Chem., 12(1999)53-60.
19. L.-X. Wang, X.-B. Jing, F.-S. Wang, J. Zhang, R.-S. Wang, T. Soczka-Guth, K. Mullen "Synthesis of poly(phenylenesulfide-phenylenamine) by self-polycondensation of methyl-(4-anilino-phenyl) sulfide with antimony pentachloride" Synth. Met. 101(1999)320.
20. M. Cui, J.-K. Feng, H.-X. Zhang, M.-F. Ge, C.-C. Sun, J. Zhang"Dependence of multiplicity on conformation: ground states of o-, m- and p-phenylenediaminedications"Synth. Met. 100(1999)261-8.
21. J. Zhang, P. M. Lahti, R. Wang, M. Baumgarten, "Design of high-spin molecules incorporation charged plus neutral spin centers" Heteroatom Chem., 9(1998)161-7.
22. J. Zhang, R. Wang, M. Baumgarten, "Role of hydrogen bonds in the propagation of ferromagnetic coupling between high spin molecules" Mol. Cryst. Liq. Cryst., 306(1997)119-123.
23. M. Baugarten, J. Zhang, K. Okada, N. Tyutyulkov, "Intramolecular exchange interaction in xylylene type biradicals" Mol. Cryst. Liq. Cryst., 305(1997)509-514.
24. J. Zhang, M. Baumgarten, "Novel supramolecular architecture of high-spin Aggregates?"Chem. Phys., 222(1997)1-7.
25. J. Zhang, M. Baumgaten, "Using trazine as coupling unit for intra- and intermolecular ferromagnetic coupling I"Chem. Phys., 214(1997)291-299.
26. J. Zhang, M. Baumgarten, "The stability of ground state multiplicities in triradicals and their dependence onconfiguration and conformation" Chem. Phys. Lett., 269(1997)187-192.
27. J. Zhang, S. Karabunarlieve, M. Baumgarten, "The ground state spin multipli-city of Schlenk-type biradicals and the influence of additional linkage to ladder type structures" Chem. Phys., 206(1996)339-351.
28. R. Wang, Z. Su, Y. Fu, J. Zhang, "Theoretical study on the doping mechanism and electronic properties of ClO4- in polyacene" Synthetic Metals, 55-57(1993)4531-4535.
29. R. Wang, J. Zhang, Z. Su, Z. Huang, "Theory study on conduction mechanism of iodine-doped 1,4-cis-polyisoprene" Synthetic Metals, 55-57(1993)4411-4414.
30. R. Wang, J. Zhang, "Theory study on conduction mechanism of Polyphenthizine and the possibility of its double doping" Synthetic Metals, 43(1991)3399-3402. |
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