著者

大槻 恒太 林 慶浩 川内 進

出版者

日本コンピュータ化学会

雑誌

Journal of Computer Chemistry, Japan (ISSN:13471767)

巻号頁・発行日

vol.16, no.5, pp.123-125, 2017 (Released:2018-01-30)

参考文献数

3

被引用文献数

3 3

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In this article, a new index was developed for predicting the band gap of π-conjugated polymers based on isodesmic reactions between a dimethylated monomer and an oligo-acetylene. The index can be uniquely defined for hetero-cyclic and poly-cyclic monomers. The index correlated well with the calculated band gap of polymers. In addition, it shows that band gap can be controlled by copolymerization using the index based on only monomer information without calculations of polymers.

著者

出口 光 西久保 椋 大槻 恒太 駒崎 弘樹 川内 進

出版者

日本コンピュータ化学会

雑誌

Journal of Computer Chemistry, Japan

巻号頁・発行日

vol.15, no.6, pp.215-216, 2017

被引用文献数

2

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<p>Mechanistic studies for linear cross-dimerization between 2,3-dimethylbuta-1,3-diene and 2,5-dihydrofuran by a Ru(0) complex, Ru(η⁶-naphthalene) (η⁴–1,5-COD), were performed computationally. The rate-determining steps of main and side reactions are different mechanisms, and correspond to the reductive elimination step and the oxidative coupling step, respectively. This suggests that the yield of the main product may be improved by modification of the heterocyclic compound or catalyst structure. In addition, the computational studies predicted that cross-dimerization between 2,3-dimethylbuta-1,3-diene and 2,5-dihydropyrrole may occur via a similar reaction mechanism.</p>