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Short Paper | Special issue | Vol 86, No. 2, 2012, pp. 1549 - 1554
Published online: 20th September, 2012
DOI: 10.3987/COM-12-S(N)86
Computational Investigation of a Photo-Switchable Single-Molecule Magnet Based on a Porphyrin Terbium Double-Decker Complex

Tomoko Inose, Daisuke Tanaka, and Takuji Ogawa*

*Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Matikaneyama-cho, Toyonaka, Osaka 560-0043, Japan

Abstract

Based on the finding that switching of single molecule magnetic property (SMM) is possible for porphyrin-TbIII double-decker complexes by protonation and deprotonation, we performed a theoretical consideration of photo induced switching of SMM in a porphyrin-quinone dyad by density functional theory (DFT)-based calculations. In the excited state, proton (or hydrogen) transferred structure (*por-QH) is only 1.26 Kcal/mol higher in energy than that of the starting structure (*porH-Q), which suggests that the proton (or hydrogen) transfer in the excited state is possible.

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