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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Ferromagnetic coupling in copper benzimidazole chloride: structural, mass spectrometry, magnetism, and DFT studies
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Ferromagnetic coupling in copper benzimidazole chloride: structural, mass spectrometry, magnetism, and DFT studies

机译：铜苯并咪唑氯化物中的铁磁偶联：结构，质谱，磁性和DFT研究

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摘要

Herein, quasi-square planar Cu-II(Hmbm)Cl-2 (CBC, Hmbm = (1-methyl-1H-benzo[d]imidazol-2-yl)methanol) was arranged in a pseudo orthogonal way to form Cl-bridged chains, and further pi center dot center dot center dot pi interactions resulted in distorted hexagonal layers. DFT calculations reveal a bond strength order of Cu-Cl > Cu-O/N Cu center dot center dot center dot Cl. ESI-MS data reveal several small fragments from CBC, but oligomeric [Cu-2(II)], [Cu-3(II)], and [Cu-4(II)] for non-zero in-source energies; MS data indicates the occurrence of several chemical processes, viz. splitting of the ligand, oligomerization, and redox reaction of alcohol to aldehyde and Cu-II to Cu-I. Gibbs free energies for the fragments were estimated using DFT. The magnetic susceptibility was modeled with the ferromagnetic coupling J(Cu-Cl2a center dot center dot center dot Cu) = +0.99(30) cm(-1) and J'(pi center dot center dot center dot pi) = +0.35(16) cm(-1) and g = 2.38(2). HF-EPR determined the anisotropic g-values, g(x) = 2.24, g(y) = 2.16, and g(z) = 2.09, and a hyperfine constant of A(z) = 450 G. DFT calculations from crystal structure data reveal a J(Cu-Cl2a center dot center dot center dot Cu) of +3.6 at 296 K and +4.1 cm(-1) at 90 K that dominates the magnetic properties, whereas J'(pi center dot center dot center dot pi) = 0.04 cm(-1) is negligibly small.
机译：在本文中，以伪正交方式布置了准方形平面Cu-II（HMBM）Cl-2（CBC，HMBM =（1-甲基-1H-苯并[D]咪唑-2-基）甲醇）以形成CL-桥接链，进一步的PI中心点中心点中心点PI相互作用导致扭曲的六边形层。 DFT计算揭示了Cu-Cl> Cu-Cu-o / N Cu中心点中心点中心点C1的粘合强度顺序。 ESI-MS数据显示来自CBC的几个小片段，但是对于非零源能量的寡聚物[Cu-2（II）]，[Cu-3（II）]和[Cu-4（II）]; MS数据表示几种化学过程，viz的发生。将醇的配体，寡聚化和氧化还原反应分裂到醛和Cu-II中至Cu-1中。使用DFT估算片段的Gibbs自由能量。用铁磁耦合J（Cu-Cl2a中心点中心点中心点Cu）= + 0.99（30）cm（-1）和j'（Pi中心点中心点中心点Pi）= + 0.35（ 16）cm（-1）和g = 2.38（2）。 HF-EPR确定各向异性G值，G（x）= 2.24，g（y）= 2.16和g（z）= 2.09，以及来自晶体结构的（z）= 450g的高血清常数数据在90 k下显示+ 3.6的J（Cu-Cl2a中心点中心点中心点Cu），+ 4.1cm（-1），其占磁性特性，而j'（Pi Center Dot Center Dot Center Dot PI）= 0.04厘米（-1）可忽略小。

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    Shi Xing-Xing; Zhang Yuexing; Chen Qiu-Jie; Yin Zheng; Chen Xue-Li; Wang Zhenxing; Ouyang Zhong-Wen; Kurmoo Mohamedally; Zeng Ming-Hua;

  • 作者单位

    Guangxi Normal Univ Sch Chem &

    Pharmaceut Sci Key Lab Chem &

    Mol Engn Med Resources Guilin 541004 Peoples R China;

    Hubei Univ Hubei Collaborat Innovat Ctr Adv Organ Chem Mat Coll Chem &

    Chem Engn Minist Educ Key Lab Synth &

    Applicat Organ Funct Wuhan 430062 Peoples R China;

    Hubei Univ Hubei Collaborat Innovat Ctr Adv Organ Chem Mat Coll Chem &

    Chem Engn Minist Educ Key Lab Synth &

    Applicat Organ Funct Wuhan 430062 Peoples R China;

    Shaanxi Univ Sci &

    Technol Coll Chem &

    Chem Engn Xian 710021 Shaanxi Peoples R China;

    Hubei Univ Hubei Collaborat Innovat Ctr Adv Organ Chem Mat Coll Chem &

    Chem Engn Minist Educ Key Lab Synth &

    Applicat Organ Funct Wuhan 430062 Peoples R China;

    Huazhong Univ Sci &

    Technol Wuhan Natl High Magnet Field Ctr Wuhan 430074 Peoples R China;

    Huazhong Univ Sci &

    Technol Wuhan Natl High Magnet Field Ctr Wuhan 430074 Peoples R China;

    Univ Strasbourg CNRS UMR 7177 Inst Chim Strasbourg F-67070 Strasbourg France;

    Guangxi Normal Univ Sch Chem &

    Pharmaceut Sci Key Lab Chem &

    Mol Engn Med Resources Guilin 541004 Peoples R China;

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