title: Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers.
abstract: The excited states of the phenylene ethynylene dendrimer are investigated comprehensively by various electronic-structure methods. Several computational methods, including SCS-ADC(2), TDHF, TDDFT with different functionals (B3LYP, BH&HLYP, CAM-B3LYP), and DFT/MRCI, are applied in systematic calculations. The theoretical approach based on the one-electron transition density matrix is used to understand the electronic characters of excited states, particularly the contributions of local excitations and charge-transfer excitations within all interacting conjugated branches. Furthermore, the potential energy curves of low-lying electronic states as the functions of ethynylene bonds are constructed at different theoretical levels. This work provides us theoretical insights on the intramolecular excited-state energy transfer mechanism of the dendrimers at the state-of-the-art electronic-structure theories.
authors.affiliation: Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao, 266101, Shandong, People's Republic of China; University of Chinese Academy of Sciences, Beijing, 100049, People's Republic of China; The Qingdao Key Lab of Solar Energy Utilization and Energy Storage Technology, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao, 266101, Shandong, People's Republic of China.
authors.forename: Jing
authors.initials: J
authors.lastname: Huang
authors.forename: Likai
authors.initials: L
authors.lastname: Du
authors.forename: Deping
authors.initials: D
authors.lastname: Hu
authors.forename: Zhenggang
authors.initials: Z
authors.lastname: Lan
mesh_terms: D050091:Dendrimers / Q000737:chemistry*; D004735:Energy Transfer
chemical_list: D050091:Dendrimers
keywords: DFT/MRCI; TDDFT; local excitation and charge-transfer excitation; spin-component scaling modification ADC(2) (SCS-ADC(2)); transition density matrix; tree-like conjugated molecules