Substantial exchange coupling for {Mo-NCS-M} combination: illustration for 1-D [{Mo(NCS)_6}{NiL}_2(NCS)]_n

Maliheh Mousavi; rnVirgine Bereau; rnCedric Desplanches; rnCarine Duhayon; rnJean-Pascal Sutter

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Substantial exchange coupling for {Mo-NCS-M} combination: illustration for 1-D [{Mo(NCS)_6}{NiL}_2(NCS)]_n

机译：{Mo-NCS-M}组合的大量交换耦合：1-D [{Mo（NCS）_6} {NiL} _2（NCS）] _ n的图示

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An antiferromagnetic interaction of J = -51 cm~(-1) has been obtained in a NCS-bridged {Mo~Ⅲ-Ni} compound (i.e. [{Mo(NCS)_6}{NiL}_2(NCS)]_n), a value twice as large as for the homologous {Cr~Ⅲ-Ni} derivative. The DFT calculated spin distribution on {Mo(NCS)_6}~(3-) reveals noticeable spin on the S atoms.

机译：在NCS桥联的{Mo〜Ⅲ-Ni}化合物（即[{Mo（NCS）_6} {NiL} _2（NCS）] _ n）中获得了J = -51 cm〜（-1）的反铁磁相互作用。，其值是同源{Cr〜Ⅲ-Ni}衍生物的两倍。 DFT计算出的{Mo（NCS）_6}〜（3-）上的自旋分布揭示了S原子上明显的自旋。

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来源
《Chemical Communications》 |2010年第40期|p.7519-7521|共3页
作者
Maliheh Mousavi; rnVirgine Bereau; rnCedric Desplanches; rnCarine Duhayon; rnJean-Pascal Sutter;
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CNRS, LCC (Laboratoire de Chimie de Coordination), 205, route de Narbonne, F-31077 Toulouse, France Universite de Toulouse, UPS, INPT, LCC, F-31077 Toulouse, France;

rnCNRS, LCC (Laboratoire de Chimie de Coordination), 205, route de Narbonne, F-31077 Toulouse, France Universite de Toulouse, UPS, INPT, LCC, F-31077 Toulouse, France;

CNRS, Universite de Bordeaux, ICMCB, 87 Av. Doc. A. Schweitzer, 33608 Pessac, France;

rnCNRS, LCC (Laboratoire de Chimie de Coordination), 205, route de Narbonne, F-31077 Toulouse, France Universite de Toulouse, UPS, INPT, LCC, F-31077 Toulouse, France;

rnCNRS, LCC (Laboratoire de Chimie de Coordination), 205, route de Narbonne, F-31077 Toulouse, France Universite de Toulouse, UPS, INPT, LCC, F-31077 Toulouse, France;

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Substantial exchange coupling for {Mo-NCS-M} combination: illustration for 1-D [{Mo(NCS)_6}{NiL}_2(NCS)]_n

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