High-Spin Stability of Triiminiummethane Ion -A Comparative Study with Trimethylenemethane-

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  • HATANAKA Masashi
    Department of Materials Science and Engineering, Graduate School of Engineering, Tokyo Denki University
  • SHIBA Ryuichi
    Department of Materials Science and Engineering, Graduate School of Engineering, Tokyo Denki University

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High-spin stability of non-Kekulé-type molecule triiminiummethane ion (TIM3+) is discussed using the semiempirical molecular orbital method. The triplet ground state 3A2' with a D3h geometry is predicted to lie below the Jahn-Teller distorted singlet states similar to trimethylenemethane (TMM). The lowest singlet states 1B1, 1B2 and 1A1 with C2v geometries are nearly degenerate. The spin-density distribution of the 3A2' state is calculated and the origin of the spin alignment is discussed relating to the spin-polarization rule characteristic of high-spin organic molecules. The valence bond analysis on the spin states of TIM3+ is also carried out.

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