陈志达
主要从事分子的电子结构和性质的研究。今年来的研究兴趣是分子磁学的量子化学理论研究。
个性化签名
- 姓名:陈志达
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学术头衔:
博士生导师
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学科领域:
物理化学
- 研究兴趣:主要从事分子的电子结构和性质的研究。今年来的研究兴趣是分子磁学的量子化学理论研究。
1966年北京大学技术物理系本科毕业;1981年北京大学化学系获硕士学位;1984年1月北京大学化学系获博士学位;1984-1994年中科院福建物质结构研究所助理研究员,副研究员,研究员。1994年至今,北京大学化学系教授。1986-1988年美国纽约城市大学、太平洋大学博士后;1989年日本学术振兴会访问教授;1996年美国圣地亚哥Scripps研究所访问教授;1999-2002年先后在香港大学,香港科技大学,香港中文大学和香港城市大学访问教授。现任北京大学稀土材料化学及应用国家重点实验室副主任。中国稀土学报常务编委,分子科学学报编委。在国内外著名刊物发表论文160余篇,专著4部。曾获国家自然科学奖2等奖1项,中国科学院自然科学奖1等奖1项、福建省王丹萍科学技术2等奖1项、云南省自然科学奖2等奖1项、教育部国家自然科学奖提名奖1等奖1项。主要从事分子的电子结构和性质的研究。今年来的研究兴趣是分子磁学的量子化学理论研究。
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17
陈志达, Feng Yan and Zhida Chen*
J. Phys. Chem. A, Vol. 104, No.26, 2000,-0001,():
-1年11月30日
Magnetic coupling constants J for the complete structures of heterobinuclear compounds GdCu (OTf) 3 (bdmap)2-(H2O)‚THF (1,GdIIICuII),[Gd(C4H7ON)4(H2O)3][Fe(CN)6]‚ 2H2O (2,GdIIIFeIII), and [Gd(C4H7ON) 4 (H2O)3]-[Cr(CN)6]‚2H2O (3,GdIIICrIII) have been calculated by the combination of the broken-symmetry approach with the spin project method under the DFT framework. The calculated J values (3.6 (1), 8.1 (2), and 20.3 cm-1 (3)) conform well to that of experimental findings (2.9 (2)(1), 0.74 (3)(2), and 0.40(2)cm-1 (3)) with a small difference in absolute value. The compounds 1-3, whose J values are all positive, show ferromagnetic couplings between two metal centers; thus, their ground states are all in high-spin states. The spin density distributions are discussed in detail on the basis of Mulliken population analysis, taking into account the coexistence of spin delocalization and spin polarization mechanisms. For 1, the spin distribution in the ground state may be understood as a result of the competition between two mechanisms: a spin delocalization from Cu (II) and a spin polarization of GdIII, and the former is dominant. In the cases of 2 and 3, both transition metal (FeIII or CrIII) and rare earth GdIII display a spin polarization effect on the surrounding atoms, where a counteraction of the opposite polarization effects leads a low spin density on the bridging ligand C1N1. In the ground state of 3, the stronger polarization effect of Cr (III) even causes the positive spin density on the adjacent bridging atom N1, different from the situation in 2.
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陈志达, Yuan-Zhu Zhang, Hai-Yan Wei, Feng Pan, Zhe-Ming Wang, Zhi-Da Chen, *, and Song Gao*
Angew. Chem. Int. Ed. 2005, 44, 5841-5846,-0001,():
-1年11月30日
The construction of low-dimensional coordination polymers has received intense attention for a long time because of their structural diversity and unusual properties as well as their magneto-structural correlations.[1] Among them, some onedimensional (1D) expanded chains with exotic topologies have been reported, such as ladders,[2] ropes,[3] and clusterbased chains.[4] They provide an intermediate step from 1D chains towards 2Dnetworks, thus potentially helping the magnetic behavior at the border of 1Dto 2Dsystems to be understood. As a versatile bridging ligand, the azido ion could link two or more metal ions in various modes, for example, m-1,1 (end-on (EO)), m-1,3 (end-to-end (EE)), m-1,1,1, m-1,1,3, and so forth, thus giving rise to a variety of zero-to threedimensional polynuclear complexes.[5-9] As far as 1Dchains are concerned, many unusual alternating chains with different combinations of these modes have been obtained.[7,8]
azides, coordination modes, copper, inorganic polymers, magnetism, polynuclear complexes
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陈志达, Zhida Chen, *, †, Zhitao Xu, ‡, Lei Zhang, Feng Yan, and Zhenyang Lin‡
J. Phys. Chem. A, Vol. 105, No.42, 2001,-0001,():
-1年11月30日
The calculations on magnetic exchange interaction of Cl3FeOFeCl3 2- and the related modeling compounds were performed by using the density functional theory coupling the broken symmetry approach. The calculated results show the absence of a direct Cl3Fe-FeCl3 magnetic coupling and the effect of the terminal Cl ligands on magnetic exchange interaction in [Fe-O-Fe]4+, while the protonation of
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【期刊论文】Ferromagnetic Coupling Behavior in Oxo-Bridged Binuclear Bis (
陈志达, Qinghua Ren, Zhida Chen, *, Jie Ren, Haiyan Wei, Wentao Feng, and Lei Zhang
J. Phys. Chem. A 2002, 106, 6161-6166,-0001,():
-1年11月30日
The ferromagnetic coupling behavior in oxo-bridged bis (bis(cyclopentadienyl) titanium (III)) complex (Cp2Ti)2-(Ì-O) is investigated on the basis of calculations of density functional theory combined with the brokensymmetry approach. The magnetic coupling constants calculated for the experimental and optimized geometries are 11.41 and 1.29cm-1, respectively, comparable with the experimentally measured J value (8.3 cm-1). The calculated results show that the magnetic coupling constant J slightly decreases with the increase of the Ti-(Ì-O)-Ti angle and decreases exponentially with the increase of the Ti-(Ì-O) distance. In variation of the dihedral angle‚ between the two Cp2Ti fragments the transition of the magnetic coupling property occurs near B=45°ForB>45°, the coupling is ferromagnetic, and it is antiferromagnetic forB<45°. The ferromagnetic coupling interaction between the magnetic centers is almost not affected by the protonation of the oxo-bridge ligand. Molecular orbital analysis reveals that, because of the nonbonding character and electronic location character of the single-occupied molecular orbitals (SOMO), there is no antiferromagnetic coupling pathway through superexchange via the bridging atom. However, when‚ varies from 90° to 0°, the throughspace interaction between the two magnetic centers in the SOMOs occurs, leading to a gradually increscent antiferromagnetic contribution, JAF. As soon as the antiferromagnetic contribution exceeds the ferromagnetic contribution, JF, the transition of the magnetic coupling properties for the molecule occurs. The spin population analysis is briefly discussed.
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陈志达, Qihua Zhao, ab, Haifang Li, b, Xiaofeng Wangb, and Zhida Chen*ac
New J. Chem., 2002, 26, 1709-1710,-0001,():
-1年11月30日
First published as an Advance Article on the web 25th October 2002 A novel 1D-coordination polymeric Co (II) complex [Co(btp)2(NCS)2]n [1, btp ¼ 1,3-bis(1,2,4-triazol-1-yl)propane] was synthesized and characterized. The coordination geometry of the cobalt ions is distorted octahedral, with the equatorial plane formed by the four nitrogen atoms of the four triazole groups and the axial sites occupied by two terminal trans thiocyanato ligands. The Co (II) ions are linked by the btp ligands, building up coordination polymers of infinite 1D-neutral chains.
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【期刊论文】Useful Parameter Describing Magnetic Interactions in Extended Bis-Bidentate Bridged Dimers
陈志达, HAIQUAN HU, , ZHIDA CHEN, CHENGBU LIU
International Journal of QuantumChemistry, Vol 92, 428-432 (2003),-0001,():
-1年11月30日
A useful parameter describing magnetic coupling interactions has been inspected in transition metal dimers, in which two transition metal ions are bridged by extended bis-bidentate ligands. This parameter is the square of overlap integral between the spatial parts of magnetic orbitals in the broken symmetry state. The oxalato-bridged Cu (II) dimers, in which the Cu (II) atom is either in tetrahedral or square pyramid coordination environment, have been calculated with the density functional theory coupling the broken symmetry approach.
magnetic coupling, magnetic orbital, overlap integral, broken symmetry approach, density functional theory
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陈志达, Bingwu Wanga, Zhida Chena, b, *
Chemical Physics Letters 387(2004)395-399,-0001,():
-1年11月30日
In order to theoretically study on the magnetic coupling interaction in the Mn-Mn dimer, quantum chemical calculations on the equilibrium Mn-Mn distance Re, total energy ET, binding energies Be and exchange interaction energies EðSÞ under dierent spin multiplets were performed at CASPT2 level of theory. It is found that the calculated Re, ET, and Be values are correlated with the spin multiplet, and with increasing the total spin S, Re increases, but ET and Be exhibit a decrease trend. The exchange interaction energies EðSÞ "deviate significantly from the Lande interval rule". This unusual magnetic phenomenon is primarily attributed to the biquadratic jðSa SbÞ2 term contribution in spin Hamiltonian for the Mn-Mn dimer.
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【期刊论文】A diradical mechanism for the addition of F2 to ethene: A density functional theory study
陈志达, Bing-wu Wang, Zhi-da Chen, Zhi-feng Liua
9471 J. Chem. Phys., Vol. 120, No.20, 22 May 2004,-0001,():
-1年11月30日
The long disputed mechanism for the F2 addition to ethene is elucidated by density functional theory calculations. With hybrid functionals and a large basis set, DFT provides an excellent description for the dissociation of ground state F2, and a reasonable account for the F2
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陈志达, Qinghua Ren, Zhida Chen*, Lei Zhang
Chemical Physics Letters 364(2002)475-483,-0001,():
-1年11月30日
The magnetic exchange behaviour for l-hydroxo and l-acetato double-bridged chromium (III) dimer is investigated based on calculations of density functional theory combined with the broken-symmetry approach. It is demonstrated that there is a magnetic exchange cooperative effect of the two bridging ligands in a double-bridged dimer systems with approximate equal coupling intensity. Meanwhile, the calculated results reveal that the deprotonation of the l-hydroxo ligand causes a sharp increase of the magnetic exchange interaction between the chromium centers. Replacing either the l-hydroxo bridging ligand by one water bridging ligand or the l-acetato bridging ligands by two terminal water ligands produces a relatively reasonable model to examine the contribution on the magnetic exchange interaction of another individual bridging ligand.
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陈志达, Haiquan Hua, c, Dongju Zhanga, Zhida Chenb, Chengbu Liua, *
Chemical Physics Letters 329(2000)255-260,-0001,():
-1年11月30日
The influence of the structural parameters of Cu2CO2 core on magnetic coupling is studied in model alkoxo-bridged Cu (II) dimers using the density functional method and the broken symmetry approach. The effect of the hinge distortion of the bridge and the out-of-plane displacement of alkoxo group is also analyzed. A small Cu
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