Synthesis, Electronic Structure, and Magnetism of [Ni(6-Mes)2]+: A Two-Coordinate Nickel(I) Complex Stabilized by Bulky N-Heterocyclic Carbenes
Synthesis, Electronic Structure, and Magnetism of [Ni(6-Mes)2]+: A Two-Coordinate Nickel(I) Complex Stabilized by Bulky N-Heterocyclic Carbenes
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DOI：
10.1021/ja407004y
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发表时间：
2013-09-18
影响因子：
15
通讯作者：
Whittlesey, Michael K.
中科院分区：
文献类型：
--
作者：
Poulten, Rebecca C.;Page, Michael J.;Whittlesey, Michael K.
双N杂环卡宾配合物[Ni（6-Mes）（2）]Br（1）[6-Mes = 1，3-双（2，4，6-三甲基苯基）-3，4，5，6-四氢嘧啶-2-亚基]具有高度线性的几何构型，C-Ni-C角为179.27（13）度。密度泛函理论计算显示，五个占据的金属基轨道以近似2：1：2的模式分裂。这种轨道简并性导致显著的磁各向异性，从而导致单离子磁体（SIM）行为。
The two-coordinate cationic Ni(1) bis-N-heterocyclic carbene complex [Ni(6-Mes)(2)]Br (1) [6-Mes = 1,3-bis (2,4,6-trimethylphenyl)-3,4,5,6-tetrahydropyrimidin-2-ylidene] has been structurally characterized and displays a highly linear geometry with a C-Ni-C angle of 179.27(13)degrees. Density functional theory calculations revealed that the five occupied metal-based orbitals are split in an approximate 2:1:2 pattern. Significant magnetic anisotropy results from this orbital degeneracy, leading to single-ion magnet (SIM) behavior.