仇永清 - 东北师范大学

研究领域

围绕“应用量子化学”和“功能材料物理化学”两个研究方向开展基础方面的理论与实验研究。主要从事“有机及配合物体系电子结构、非线性光学性质与磁性质”方面的科研工作。在有机铁磁性研究中，发现了设计双自旋及三自旋体系具有稳定高自旋基态的结构规则，用量子化学方法揭示出铁磁性产生的本质，为实验合成提供了有力的指导。对过渡金属有机化合物的非线性光学性质进行探讨，揭示出过渡金属d电子构型，金属与配体间的电荷转移，配体—配体间的电荷转移对体系非线性光学性质影响的微观本质。讨论开壳层有机/配合物体系一阶、二阶超极化率与其结构、共轭性、电荷转移、自旋多重度之间的关系。探索金属离子价态、d电子排布以及与配体间电子自旋耦合对NLO效应的影响。

近期论文

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N. N. Ma, S. L. Sun, C. G. Liu, X. X. Sun, Y. Q. Qiu*, Quantum Chemical Study of Redox-Switchable Second-Order Nonlinear Optical Responses of D-π-A System BNbpy and Metal Pt(II) Chelate Complex, J. Phys. Chem. A, 2011, 115, 13564.(SCI) X. X. Sun, G. C. Yang, S. L. Sun, N. N. Ma, Y. Q. Qiu*, Effects of the substituting groups and proton abstraction on the nonlinear optical properties of heteroleptic bis-tridentate Ru(II) complexes, J. Organomet. Chem., 2011, 696, 3384.(SCI) X. N. Sun, Y. Q. Qiu*, S. L. Sun, C. G. Liu, Y. Q. Du, Z. M. Su**, Theoretical study on stability and nonlinear optical properties of tetrahydropyrrole diradical and its isoelectronic systems in different electronic states, Science China Chemistry, 2011, 54(7), 1086.(SCI) N. N. Ma, G. C. Yang, S. L. Sun, C. G. Liu, Y. Q. Qiu*, Computational study on second-order nonlinear optical (NLO) properties of a novel class of two-dimensional Λ- and W-shaped sandwich metallocarborane-containing chromophores, J. Organomet. Chem., 2011, 696, 2380.(SCI) M. Fan, S. L. Sun, Y. Q. Qiu*, X. D. Liu, Z. M. Su, DFT Study on the Second-Order Nonlinear Optical Property of 12-Vertex Close-Carborane Derivatives, Int. J. Quantum Chem., 2011,111(5),1039.(SCI) H. B. Zhao, Y. Q. Qiu*, C. G. Liu, S. L. Sun, R. S. Wang, Redox-switchable second-order nonlinear optical responses of TEMPO-dithiolate ligand and (tempodt)M complexes (M= Pt, Pd), J. Organomet. Chem., 2010, 695, 2251.(SCI) H. B. Zhao, S. L. Sun, Y. Q. Qiu*, C. G. Liu, Z. M. Su, Theoretical Study on Second-Order Nonlinear Optical Properties of Spin Crossover Fe(III) Phenolate-Pyridyl Schiff Base Complexes, Int. J. Quantum Chem., 2010, 110(10), 1863.(SCI) X. D. Liu, Y. Q. Qiu*, H. Chen, N. Li, S. L. Sun, Z. M. Su, DFT study on second-order nonlinear optical properties of Pt(II) complexes with different chromophores, Science in China Series B, 2009, 52(2), 144.(SCI) C. G. Liu, Y. Q. Qiu*, Z. M. Su, G. C. Yang, S. L. Sun, Computational Study on Second-Order Nonlinear Response of a Series of Two-Dimensional Carbazole-Cored Chromophores, J. Phys. Chem. C, 2008, 112, 7021.(SCI) Y.Q. Qiu*, H.L. Fan, S.L. Sun, C.G. Liu, Z.M. Su, Theoretical study on the relationship between spin multiplicity effects and nonlinear optical properties of Pyrrole radical (C4H4N•), J. Phys. Chem. A, 2008, 112, 83.(SCI) Y.Q. Qiu*, X.D. Liu, S.L. Sun, M. Fan, Z.M. Su, R.S. Wang, DFT study on second-order nonlinear optical properties of the derivatives of 7-vertex cobalt–carborane metallocenyl, J. Mol. Structure: THEOCHEM, 2008, 863, 66.(SCI) Y.M. Fu, Y.H. Zhao, Y.Q. Lan, K.Z. Shao, Y.Q. Qiu* , X.R. Hao, Z.M. Su*, Hydrothermal syntheses, crystal structures and properties of three coordination frameworks based on a new semirigid ligand and benzenedicarboxylate, Journal of Solid State Chemistry, 2008, 181, 2378.(SCI) Y.Q. Qiu*, H. Chen, S.L. Sun, H.L. Fan, Z.M. Su, Structure and second-order NLO property of the molecules bridged through n-vertex bis-substituted carborane (n=5, 6, 7), Chinese Sci. Bull., 52(17), 2326-2330, 2007.(SCI) C.G. Liu, Y.Q. Qiu, S.L. Sun, N. Li, G.C. Yang, Z.M. Su, DFT Studies on second- order nonlinear optical properties of mono(salicylaldiminato) Nickel(II) polyenyl Schiff base metal complexes, Chem. Phys. Lett., 443, 183-168, 2007.(SCI) Y.Q. Qiu, X.H. Wang, Y.C. Liu, G.C. Yang, H. Chen, The investigation on electronic structure and second-order nonlinear optical properties of II-VI semiconductor clusters by time-dependent Density Functional Theory, J. Theor. Comput. Chem., 6(3), 585-594, 2007.(SCI) Y.M. Fu, Y.H. Zhao, Y.Q. Lan, Y. Wang, Y.Q. Qiu, K.Z. Shao, Z.M. Su, A chiral 3D polymer with right- and left-helices based on 2,2’-biimidazole: Synthesis, crystal structure and fluorescent property, Inorg. Chem. Commun., 10, 270-273, 2007.(SCI) C.G. Liu, Y.Q. Qiu, S.L. Sun, H. Chen, N. Li, Z.M. Su, DFT study on second-order nonlinear optical properties of a series of mono Schiff-base M(II) (M = Ni, Pd, Pt) complexes, Chem. Phys. Lett., 429, 570-574, 2006.(SCI) "