Theoretical Studies on the Magnetic Switching Controlled by Stacking Patterns of Bis(maleonitriledithiolato) Nickelate(III) Dimers.
Magnetic switchable maleonitriledithiolate (mnt) complexes were studied by density functional theory. The calculations were performed for anion dimers of [RBzPyR'][Ni(mnt)] (RBzPyR' = derivatives of benzylpyridinium) to elucidate magnetostructural correlations and the nature of the weak intermolecul...
| Published in: | Journal of the American Chemical Society Vol. 127; no. 41; pp. 14330 - 14339 |
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| Main Authors: | , , , , , , |
| Format: | Article |
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American Chemical Society
10/19/2005
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=18880634&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 18880634 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 10/19/2005 vid: 127 iid: 41 pid: 997 pub: American Chemical Society artinfo: ui: 18880634 10.1021/ja050631z ppf: 14330 ppct: 9 formats: tig: atl: Theoretical Studies on the Magnetic Switching Controlled by Stacking Patterns of Bis(maleonitriledithiolato) Nickelate(III) Dimers. aug: au: Zhaoping Ni Ren, Xiaoming Jing Ma Jingh Xie Chunlin Ni Zhida Chen Meng, Qingjin affil: Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry. Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University, Nanjing, 210093. P. R. China, and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, P. R. China. su: Dimers Density functionals Oligomers Temperature Benzopyrene Chemical bonds sug: subj: Dimers Density functionals Oligomers Temperature Benzopyrene Chemical bonds ab: Magnetic switchable maleonitriledithiolate (mnt) complexes were studied by density functional theory. The calculations were performed for anion dimers of [RBzPyR'][Ni(mnt)] (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)] at low temperature. The weak antiferromagnetic and ferromagnetic interactions were also reproduced for [1 -benzyl-4-aminopyridinium][Ni(mnt)] and [1 -(4'-fluorobenzyl)pyridinium](Ni(mnt)] 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 r and deviation angle α), and rotational angle θ 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)] complexes by external perturbations provided new possibilities for the design of molecular magnetic switching devices. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2005 holdings: @attributes: islocal: N |
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