[[C]C302-3vn] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

4:25 PM - 4:35 PM JST(7:25 AM - 7:35 AM UTC)Japanese

[[C]C302-3vn-04] Theoretical study on changes in electronic structures by introduction of substituent groups into open-shell fused-ring π-conjugated molecules involving azulene skeleton

○Yuta Matsumoto¹, Kaichi Shimada², Ryohei Kishi^2,3,4, Kohei Tada², Yasutaka Kitagawa^2,3,4,5 (1. School of Engineering Science, Osaka University, 2. Graduate School of Engineering Science, Osaka University, 3. QIQB, Osaka University, 4. ICS-OTRI, Osaka University, 5. OTRI-Spin, Osaka University)

Keywords:

open-shell molecular systems,electronic structure,quantum chemical calculation,substituent effects