Ferrocene analogues of sandwich B12·Cr·B12: a theoretical study.
Ferrocene analogues of sandwich B12·Cr·B12: a theoretical study.
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DOI：
10.1063/1.4773281
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发表时间：
2013-01
期刊：
影响因子：
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通讯作者：
Yuan Yuan-Yuan;Longjiu Cheng
中科院分区：
文献类型：
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作者：
Yuan Yuan-Yuan;Longjiu Cheng
碗B(12)簇之前被报道类似于苯，并被预测为新的无机配体的最佳候选者之一。用密度泛函理论研究了新型夹心化合物Cr(B(12))(2)(D(3D))的结构稳定性和电子性质。结果表明，夹心结构的Cr(B(12))(2)(D(3D))是一个稳定的络合物，具有较大的结合能(-5.93 eV)和HOMO-LUMO能隙(2.37 eV)，同时还具有Fe(C(5)H(5))(2)和Cr(C(6)H(6))(2)，遵循18电子原理。详细的分子轨道和芳香性分析表明，夹心化合物Cr(B(12))(2)(D(3D))在电子结构上非常稳定。自然键轨道分析表明，Spd-π相互作用在夹心化合物中起着重要作用。
The bowl B(12) cluster was previously reported to be analogous to benzene and predicted to be one of the best candidates to be new inorganic ligands. The structural stability and electronic properties of a new sandwich compound Cr(B(12))(2) (D(3d)) have been investigated by using density functional theory. It is found that the sandwich Cr(B(12))(2) (D(3d)) is a stable complex with large binding energy (-5.93 eV) and HOMO-LUMO gap (2.37 eV), as well as Fe(C(5)H(5))(2) and Cr(C(6)H(6))(2), following the 18-electron principle. The detailed molecular orbitals and aromaticity analyses indicate that the sandwich compound Cr(B(12))(2) (D(3d)) is electronically very stable. The natural bond orbital analysis suggests that spd-π interaction plays an important role in the sandwich compounds.