[16p-Z24-1~18] 12.3 Functional Materials and Novel Devices

[16p-Z24-12] Study on reaction of pentacene precursors and hydrogen using quantum chemical calculation

〇Akira Heya¹, Sayaka Mori¹, Koji Sumitomo¹ (1.Univ. of Hyogo)

Keywords:pentacene, polymerization, quantum chemistry calculation

To improve the degree of polymerization and yield of pentacene oligomers, the reactions between pentacene precursors (pentacene (Pn) and dihydropentacene (DHP)) and hydrogen (H₂ and H) were investigated by quantum chemistry calculation. From the molecular orbitals of HOMO and LUMO for Pn and DHP, it was expected that the activity of reaction between Pn and DHP was low. On the other hand, if H was close to Pn, the distribution of electron clouds of the same phase was observed in HOMO of Pn and LUMO of Pn + 2H, and the hydrogen-mediated polymerization reaction was expected. It is necessary to control the hydrogen around Pn to improve the degree of polymerization and yield of pentacene oligomers.