title: Effects of substituents on tetracene derivatives on their stabilities and singlet fission.
abstract: Tetracene is well known for its high singlet fission (SF) efficiency, which could be used to enhance the energy conversion efficiency in solar cells. However, its photoinstability toward oxygen must be improved before it can be used as a light-harvesting component. In this work, a series of substituted tetracenes were designed to identify tetracene compounds with not only good stability toward oxidation but also small SF activation energies. The stabilities were evaluated using the frontier molecular orbital energies, whereas the SF activation energies were deduced from the energy differences between the first excited singlet state and twice the first excited triplet state. Substitution strategies on tetracene are proposed for the purpose of simultaneously improving stability and reducing the SF activation energy.
authors.affiliation: Key Lab for Colloid and Interface Chemistry, Ministry of Education, Department of Chemistry, Shandong University, Jinan 250100, China.
authors.forename: Li
authors.initials: L
authors.lastname: Shen
authors.affiliation: Key Lab for Colloid and Interface Chemistry, Ministry of Education, Department of Chemistry, Shandong University, Jinan 250100, China.
authors.forename: Yuhan
authors.initials: Y
authors.lastname: Chen
authors.affiliation: Key Lab for Colloid and Interface Chemistry, Ministry of Education, Department of Chemistry, Shandong University, Jinan 250100, China. Electronic address: xiyouli@sdu.edu.cn.
authors.forename: Xiyou
authors.initials: X
authors.lastname: Li
authors.affiliation: Key Lab for Colloid and Interface Chemistry, Ministry of Education, Department of Chemistry, Shandong University, Jinan 250100, China.
authors.forename: Jun
authors.initials: J
authors.lastname: Gao
mesh_terms: D004735:Energy Transfer; D006846:Hydrocarbons, Halogenated / Q000737:chemistry; D009279:Naphthacenes / Q000737:chemistry*; D010084:Oxidation-Reduction; D011789:Quantum Theory; D026082:Singlet Oxygen / Q000737:chemistry*
chemical_list: D006846:Hydrocarbons, Halogenated; D009279:Naphthacenes; D026082:Singlet Oxygen
keywords: Activation energy; Singlet fission; Stability; Substitution; Tetracene