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Rational enhancement of the energy barrier of bis(tetrapyrrole) dysprosium SMMs via replacing atom of porphyrin core.

ABSTRACT: With the coordination geometry of DyIII being relatively fixed, oxygen and sulfur atoms were used to replace one porphyrin pyrrole nitrogen atom of sandwich complex [(Bu)4N][DyIII(Pc)(TBPP)] [Pc = dianion of phthalocyanine, TBPP = 5,10,15,20-tetrakis[(4-tert-butyl)phenyl]porphyrin]. The energy barrier of the compounds was enhanced three times, with the order of DyIII(Pc)(STBPP) > DyIII(Pc)(OTBPP) > [(Bu)4N][DyIII(Pc)(TBPP)] [STBPP = monoanion of 5,10,15,20-(4-tert-butyl)phenyl-21-thiaporphyrin, OTBPP = monoanion of 5,10,15,20-(4-tert-butyl)phenyl-21-oxaporphyrin]. Theoretical calculations offer reasonable explanations of such a significant enhancement. The energy barrier of 194 K for DyIII(Pc)(STBPP) represents the highest one among all the bis(tetrapyrrole) dysprosium SMMs, providing a strategy to rationally enhance the anisotropy and energy barrier via atom replacement.

SUBMITTER: Cao W 

PROVIDER: S-EPMC5523118 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

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Rational enhancement of the energy barrier of bis(tetrapyrrole) dysprosium SMMs <i>via</i> replacing atom of porphyrin core.

Cao Wei W   Gao Chen C   Zhang Yi-Quan YQ   Qi Dongdong D   Liu Tao T   Wang Kang K   Duan Chunying C   Gao Song S   Jiang Jianzhuang J  

Chemical science 20150720 10

With the coordination geometry of Dy<sup>III</sup> being relatively fixed, oxygen and sulfur atoms were used to replace one porphyrin pyrrole nitrogen atom of sandwich complex [(Bu)<sub>4</sub>N][Dy<sup>III</sup>(Pc)(TBPP)] [Pc = dianion of phthalocyanine, TBPP = 5,10,15,20-tetrakis[(4-<i>tert</i>-butyl)phenyl]porphyrin]. The energy barrier of the compounds was enhanced three times, with the order of Dy<sup>III</sup>(Pc)(STBPP) > Dy<sup>III</sup>(Pc)(OTBPP) > [(Bu)<sub>4</sub>N][Dy<sup>III</sup>  ...[more]

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