[J402-3vn] 09. Coordination Chemistry, Organometallic Chemistry

[J402-3vn-13] Theoretical study of substituent effect on frontier orbital energies of tris(2,2’-bipyridine) ruthenium(II) complex

Hiromasa Sato¹, ^○Yasutaka Kitagawa^1,2,3,4, Naoka Amamizu¹, Keigo Cho¹, Taigo Kamimura¹, Ryohei Kishi^1,2,3,4, Masayoshi Nakano^1,2,3,4,5 (1. Grad. Sch. Eng. Sci., Osaka Univ., 2. CSRN, Osaka Univ., 3. QIQB, Osaka Univ., 4. RCSEC, Osaka Univ., 5. ICS, Osaka Univ.)

[Lang.] Japanese

Keywords:tris(2,2’-bipyridine) ruthenium(II), frontier orbital energy, density functional theory (DFT) calculation, substituent effect, Materials Informatics