标题：Insights into the control of magnetic coupling in the Mn-4(III) complex: from ferromagnetic to antiferromagnetic
作者：Wang, Li-Li; Sun, You-Min; Gao, Jun; Lin, Xian-Jie; Liu, Cheng-Bu
作者机构：[Sun, You-Min] Shandong Jianzhu Univ, Sch Municipal & Environm Engn, Jinan 250101, Peoples R China.; [Wang, Li-Li; Gao, Jun; Liu, Cheng-Bu] Shandong 更多
通讯作者地址：[Sun, YM]Shandong Jianzhu Univ, Sch Municipal & Environm Engn, Jinan 250101, Peoples R China.
摘要：Magnetic coupling interactions of a Mn-4(III) system are investigated by calculations based on density functional theory combined with a broken-symmetry approach (DFT-BS). Three different interactions including ferromagnetic and antiferromagnetic coupling are concomitant in this complex. This magnetic phenomenon of the complex is due to the different bridging angles between the Mn(III) centers in the three different models and the orbital complementarity of the mu-pzbg and mu-OCH3 bridging ligands, which is proven by the analyses of the molecular orbitals. According to the analyses of the magneto-structural correlation, it is revealed that the magnetic coupling interaction switches from ferromagnetic to antiferromagnetic at the point of the bridging angle Mn-(mu-OCH3)-Mn = 99 degrees, which is equal to the value in the origin crystal. Significant correlation between the magnetic properties and the component of the d orbitals in these systems shows that the larger contribution of the d(z2) orbital corresponds to the larger ferromagnetic coupling interaction. These results should provide a means to control the magnetic coupling of the polynuclear Mn systems, which is instructive for the design of new molecular magnetic materials.