2017年6月
Theoretical Analyses of Triplet-Triplet Annihilation Process of 9,10-Diphenylanthracene in Solution
CHEMISTRY LETTERS
- ,
- ,
- ,
- 巻
- 46
- 号
- 6
- 開始ページ
- 873
- 終了ページ
- 875
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1246/cl.170161
- 出版者・発行元
- CHEMICAL SOC JAPAN
Theoretical schemes to evaluate electronic coupling elements for triplet-triplet annihilation (TTA) processes are proposed using fragment molecular orbital-linear combination of molecular orbital methods. Combining them with the Marcus formula, we estimate rate constants of TTA for 9,10-diphenylanthracene (DPA). We also performed molecular dynamics simulations of diffusion of DPAs in solution to estimate rate constants of molecular encounter in an assumed diffusion-controlled reaction. On the basis of the calculated rate constants, the mechanism of TTA process for DPAs in solution are discussed.
- リンク情報
- ID情報
-
- DOI : 10.1246/cl.170161
- ISSN : 0366-7022
- eISSN : 1348-0715
- Web of Science ID : WOS:000402385300014