Theoretical study of the relationship between the nearest-neighbor exchange coupling interactions and the number of peripheral complexes in the cyano-bridged CrMn6(CN)(6) and CrMn2(CN)(2) clusters

Zhang YQ; Luo CL

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Theoretical study of the relationship between the nearest-neighbor exchange coupling interactions and the number of peripheral complexes in the cyano-bridged CrMn6(CN)(6) and CrMn2(CN)(2) clusters

机译：氰基桥联的CrMn6（CN）（6）和CrMn2（CN）（2）簇中最近邻交换偶联相互作用与周围络合物数量之间关系的理论研究

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A theoretical density functional study of the relationship between the nearest-neighbor constants and the number of peripheral complexes in the cyano-bridged [Cr[CNMn(salen)(H2O)](6)](3+) and [(5-Brsalen)(2)(H2O)(2)-Mn2Cr(CN)(6)] clusters is presented. Two approaches show that the antiferromagnetic coupling interactions between nearest neighbors decrease with the increase of the number of peripheral complexes, although the second approach provides better results using several exchange-correlation functionals. The first approach consisted of evaluating the exchange coupling constant J(ij) between two paramagnetic metal centers i and j in the hexanuclear molecule by calculating the energy differences between the highest and broken-symmetry spin states of a model molecule in which metal atoms except for i and j are substituted by diamagnetic Zn(II) cations, while the second consisted of calculating the different spin-state energies of hexanuclear complexes and using the Heisenberg Hamiltonian to obtain the exchange coupling constants between different metal centers. Moreover, Kahn's qualitative theory succeeded in being applied to interpret the trend.

机译：氰基桥[Cr [CNMn（salen）（H2O）]（6）]（3+）和[（5-Brsalen）中最近邻常数与外围络合物数目之间关系的理论密度泛函研究）（2）（H2O）（2）-Mn2Cr（CN）（6）]团簇出现。两种方法表明，随着周围复合物数量的增加，最近邻之间的反铁磁耦合相互作用会降低，尽管第二种方法使用几种交换相关函数可以提供更好的结果。第一种方法是通过计算模型分子的最高对称对称态和破碎对称自旋态之间的能差，评估六核分子中两个顺磁性金属中心i和j之间的交换耦合常数J（ij）。 i和j被抗磁性Zn（II）阳离子取代，而第二个包括计算六核配合物的不同自旋能，并使用Heisenberg哈密顿量获得不同金属中心之间的交换耦合常数。此外，卡恩的定性理论成功地用于解释趋势。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第15期|共6页
作者
Zhang YQ; Luo CL;
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DENSITY-FUNCTIONAL THEORY; BROKEN-SYMMETRY APPROACH; IRON-SULFUR CLUSTERS; GENERALIZED GRADIENT APPROXIMATION; TRANSITION-METAL-COMPLEXES; GAUSSIAN-BASIS SETS; BINUCLEAR COMPLEXES; CORRELATION-ENERGY; MAGNETIC EXCHANGE; GROUND-STATE;

机译：密度泛函理论;破碎对称方法;铁硫团簇;广义梯度逼近;过渡金属络合物;高斯基组;双分子络合物;相关能;磁交换;地基;

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1. Theoretical study of the relationship between the nearest-neighbor exchange coupling interactions and the number of peripheral complexes in the cyano-bridged CrMn6(CN)(6) and CrMn2(CN)(2) clusters [J] . Zhang YQ, Luo CL The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第15期

机译：氰基桥联的CrMn6（CN）（6）和CrMn2（CN）（2）簇中最近邻交换偶联相互作用与周围络合物数量之间关系的理论研究
2. Theoretical study of the relationship between the nearest-neighbor exchange coupling interactions and the number of peripheral complexes in the cyano-bridged CrMn6(CN)(6) and CrMn2(CN)(2) clusters [J] . Zhang YQ, Luo CL The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第15期

机译：氰基桥联的CrMn6（CN）（6）和CrMn2（CN）（2）簇中最近邻交换偶联相互作用与周围络合物数量之间关系的理论研究
3. Relationship between the nearest-neighbor exchange coupling constants and the number of exchange interactions in the cyano-bridged MnMo6(CN)(18) cluster: Density functional theory calculations [J] . Zhang YQ, Luo CL European journal of inorganic chemistry . 2006,第11期

机译：氰基桥联MnMo6（CN）（18）簇中最近邻交换耦合常数与交换相互作用数之间的关系：密度泛函理论计算
4. Mosbauer and Magnetic Property Study on cyano-bridged complex Gu(en)_x_yM_AFe(CN)_6_z·Nh_2O(M_A=K~+) [C] . Zhonghui Ye, Qing Lin, Haifu Huang, International Conference on Metallurgy Technology and Materials . 2012

机译：MOSBAUER和磁性研究氰基桥接复合物GU（ZH）_x _M_A FE（CN）_6 _Z·NH_2O（M_A = K〜+）
5. A study of the polymer-cnt interactions in polymer/cnt composites using experimental and computational methods [D] . Meng, Jiangsha 2015

机译：使用实验和计算方法研究聚合物/ cnt复合材料中的聚合物-cnt相互作用
6. Mössbauer EPR and magnetic susceptibility studies on members of a new family of cyano-bridged 3d-4f complexes. Demonstration of anisotropic exchange in a Fe-Gd complex [O] . Sebastian A. Stoian, Carmen Paraschiv, Nathalie Kiritsakas, -1

机译：Mössbauerepr和磁化率研究关于一系列氰基桥接3D-4F复合物的成员。 FE-GD综合体中各向异性交换的示范
7. A missing high-spin molecule in the family of cyano-bridged heptanuclear heterometal complexes, [(LCuII)6FeIII(CN)6]3+, and its CoIII and CrIII analogues, accompanied in the crystal by a novel octameric water cluster [O] . Maxim, Catalin, Sorace, Lorenzo, Khuntia, Panchanana, 2010

机译：在氰基桥联的七核家族中缺失的高自旋分子异金属配合物，[（LCuII）6FeIII（CN）6] 3+，及其CoIII和CrIII 类似物，由新型八聚体水簇伴随着晶体

Theoretical study of the relationship between the nearest-neighbor exchange coupling interactions and the number of peripheral complexes in the cyano-bridged CrMn6(CN)(6) and CrMn2(CN)(2) clusters

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