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Synthesis and Crystal Structure of Tetrakis(1-vinylimidazole-kN^3)diisothiocyanatomanganese(II)
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作者 刘光烨 刘法谦 +3 位作者 李荣勋 李少香 陈红纳 黄素逸 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第3期306-310,共5页
The title compound I (C22H24MnN10S2, Mr = 547.57) has been synthesized and structurally characterized by single-crystal X-ray diffraction. The compound crystallizes in the monoclinic system, space group P2 1/c with ... The title compound I (C22H24MnN10S2, Mr = 547.57) has been synthesized and structurally characterized by single-crystal X-ray diffraction. The compound crystallizes in the monoclinic system, space group P2 1/c with a = 8.6010(17), b = 9.0180(18), c = 17.773(4)A, β = 101.79(3)°, V = 1349.5(5)A^3, Z = 2, Dc = 1.348 g/cm^3,/1 = 0.674 mm^-1, F(000) = 566, the final R = 0.0488 and wR = 0.1289. In the structure, each Mn atom is coordinated by four Vim (Vim = 1-vinylimidazole) ligands and a pair of monodentate isothioeyanic groups, affording a compressed oetahedral MnN6 core. 展开更多
关键词 manganese(II) complexes thiocyanato complexes alkylimidazole crystal structure
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硫氰根桥联双核镍配合物磁学性质理论研究
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作者 许俊 路绍磊 +1 位作者 钟勇 罗树常 《山东化工》 CAS 2024年第16期57-61,共5页
基于DFT-BS方法,对μ_(1,3)-NCS桥联双核镍配合物[Ni_(2)(L2)_(2)(μ_(1,3)-NCS)_(2)(NCS)_(2)]磁学性质进行研究,在B1P86/def2-TZVP(-f)水平下计算的J_(calc)值与实验值最接近,可用于描述其磁学性质。磁轨道分析表明,磁轨道由顺磁中心... 基于DFT-BS方法,对μ_(1,3)-NCS桥联双核镍配合物[Ni_(2)(L2)_(2)(μ_(1,3)-NCS)_(2)(NCS)_(2)]磁学性质进行研究,在B1P86/def2-TZVP(-f)水平下计算的J_(calc)值与实验值最接近,可用于描述其磁学性质。磁轨道分析表明,磁轨道由顺磁中心二价镍离子3d_(x_(2)-y_(2))、3d_(_(z)2)轨道和桥联配体NCS-的π型分子轨道组成,通过Ni-N-C-S-Ni通道实现其磁交换作用。同时,通过改变两个顺磁中心二价镍离子之间的距离,进一步研究了其磁构关系,发现μ_(1,3)-NCS桥联双核镍配合物磁耦合常数与Ni···Ni距离之间呈现线性相关,随Ni···Ni距离的增加,顺磁中心Ni(Ⅱ)离子的Mulliken自旋密度增大,其磁耦合常数J_(calc)逐渐减小。 展开更多
关键词 双核镍配合物 硫氰根 磁耦合常数 DFT-BS
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四(1-乙基咪唑)二异硫氰酸锰的晶体结构和热性能(英文) 被引量:1
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作者 刘法谦 李荣勋 李少香 《无机化学学报》 SCIE CAS CSCD 北大核心 2008年第1期141-144,共4页
A complex [Mn(NCS)2(Eim)4](where Eim=1-ethylimidazole)has been synthesized and structurally cha-racterized by X-ray diffraction single-crystal structure analysis.The compound crystallizes in the Orthorhombic space gro... A complex [Mn(NCS)2(Eim)4](where Eim=1-ethylimidazole)has been synthesized and structurally cha-racterized by X-ray diffraction single-crystal structure analysis.The compound crystallizes in the Orthorhombic space group Pbca with the cell parameters:a=1.618 9(3)nm,b=1.787 4(4)nm,c=1.999 4(4)nm,and V=5.786(2)nm3,Z=8.In the structure,each Mn atom is coordinated by four Eim ligands and a pair of monodentate isothiocyanic groups,affording a compressed octahedral MnN6 core.The NCS-anions are trans and four N atoms from the Eim ligands define the equatorial plane.The C-H…π supramolecular interactions between C-H and imidazole rings of Eim link the molecules into independent chains running along the c-axis.The thermal gravity(TG)data indicates that thermal decomposition of the title complex takes place in two steps,the residue is Fe.CCDC:646113. 展开更多
关键词 锰(Ⅱ)配合物 硫氰根配合物 TG-DTG 晶体结构
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四(1-乙烯基咪唑)二异硫氰酸镉的晶体结构和电化学性能(英文)
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作者 刘光烨 陈红纳 +3 位作者 刘法谦 李少香 李荣勋 黄素逸 《无机化学学报》 SCIE CAS CSCD 北大核心 2007年第6期1085-1088,共4页
A complex [Cd(NCS)2(Vim)4] (where Vim=1-vinylimidazole) was synthesized and it's crystal structure was determined by X-ray diffraction technique. The compound crystallizes in the Monoclinic space group P21/c with ... A complex [Cd(NCS)2(Vim)4] (where Vim=1-vinylimidazole) was synthesized and it's crystal structure was determined by X-ray diffraction technique. The compound crystallizes in the Monoclinic space group P21/c with the parameters: a=0.858 50(17) nm, b=0.909 90(18) nm, c=1.782 3(4) nm, β=100.14(3)°, V=1.370 5(5) nm3, Z=2. In the structure, each Cd atom is coordinated by four 1-vinylimidazole ligands and a pair of monodentate isothiocyanic groups, affording a compressed octahedral CdN6 core. The NCS-anions are trans and four N atoms from the 1-vinylimidazole ligands define the equatorial plane. From the cyclic voltammogram measurement in H2O, we know that the electrode reaction was 展开更多
关键词 镉(Ⅱ)配合物 硫氰根配合物 循环伏安 晶体结构
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