Theoretical studies on the magnetic switching controlled by stacking   patterns of bis(maleonitriledithiolato) nickelate(III) dimers

doi:10.1021/ja050631z

CORC > 北京大学 > 化学与分子工程学院

	Theoretical studies on the magnetic switching controlled by stacking patterns of bis(maleonitriledithiolato) nickelate(III) dimers
	Ni, ZP ; Ren, XM ; Ma, J ; Xie, JL ; Ni, CL ; Chen, ZD ; Meng, QJ
刊名	journal of the american chemical society
	2005
关键词	DENSITY-FUNCTIONAL THEORY TRANSITION-METAL-COMPLEXES RADICAL MOLECULAR CONDUCTORS EFFECTIVE EXCHANGE INTEGRALS STRUCTURAL PHASE-TRANSITION UNRESTRICTED HARTREE-FOCK BROKEN SYMMETRY APPROACH ION-PAIR COMPLEX SPIN-CROSSOVER INTERMOLECULAR INTERACTIONS
DOI	10.1021/ja050631z
英文摘要	Magnetic switchable maleonitriledithiolate (mnt) complexes were studied by density functional theory. The calculations were performed for anion dimers of [RBzPyR'][Ni(mnt)21 (RBzPyR' = derivatives of benzylpyridinium) to elucidate magnetostructural correlations and the nature of the weak intermolecular chemical bonding. The calculated results showed that the spin delocalization, favored by the eclipsed stacking and the shorter interlayer distance, was responsible for the diamagnetic character of [1-benzyl-4-aminopyridinium)[Ni(mnt)(2)] at low temperature. The weak antiferromagnetic and ferromagnetic interactions were also reproduced for [1-benzyl-4-aminopyridinium][Ni(mnt)(2)] and [1-(4'-fluorobenzyl)pyridinium][Ni(mnt)(2)] at high temperature, respectively. The natural bond orbital analysis suggested that the cooperative effect of the weak intermolecular bondings may be the intrinsic driving force resulting in the switchable property, which is essentially similar to those in organic radicals exhibiting magnetic bistability. Further investigations with varying interlayer distance d, the extent of slippage (slipping distance rand deviation angle alpha), and rotational angle theta suggested that the extent of slippage played an important role in magnetic interactions. Therefore, the abrupt modulation of the extent of slippage in the [Ni(mnt)(2)](-) complexes by external perturbations provided new possibilities for the design of molecular magnetic switching devices.; Chemistry, Multidisciplinary; SCI(E); EI; 0; REVIEW; 41; 14330-14338; 127
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/253880]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Ni, ZP,Ren, XM,Ma, J,et al. Theoretical studies on the magnetic switching controlled by stacking patterns of bis(maleonitriledithiolato) nickelate(III) dimers[J]. journal of the american chemical society,2005.
APA	Ni, ZP.,Ren, XM.,Ma, J.,Xie, JL.,Ni, CL.,...&Meng, QJ.(2005).Theoretical studies on the magnetic switching controlled by stacking patterns of bis(maleonitriledithiolato) nickelate(III) dimers.journal of the american chemical society.
MLA	Ni, ZP,et al."Theoretical studies on the magnetic switching controlled by stacking patterns of bis(maleonitriledithiolato) nickelate(III) dimers".journal of the american chemical society (2005).