[A1456-3am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

9:10 AM - 9:20 AM JST(12:10 AM - 12:20 AM UTC)Japanese

[A1456-3am-02] Theoretical study on the effects of substituent introduction on the energy gap between the lowest singlet and triplet states of bis-periazulenes

○Yuta Matsumoto¹, Ryohei Kishi^1,2,3, Kenji Okada¹, Kohei Tada^1,2, Yasutaka Kitagawa^1,2,3,4 (1. Graduate School of Engineering Science, The Univ. of Osaka, 2. ICS-OTRI, The Univ. of Osaka, 3. QIQB, The Univ. of Osaka, 4. OTRI-Spin, The Univ. of Osaka)

Keywords:

Open-shell molecular systems,Electronic structure,Quantum chemical calculation,Substituent effects