title: Theoretical study of one-photon and two-photon absorption properties of perylene tetracarboxylic derivatives.
abstract: The geometrical structure, electronic structure, one-photon absorption (OPA) and two-photon absorption (TPA) properties of the perylene tetracarboxylic derivatives (PTCDs) were studied theoretically by using density functional theory (DFT) and Zerner's intermediate neglect of differential overlap (ZINDO) methods. The results revealed that increasing the number of naphthalene nucleus, extending the conjugated length on long axis, increasing the strength of donor group on lateral side, decreasing the DeltaE(H-L) (energy gap between the highest occupied orbital and the lowest unoccupied orbital) and keeping the conjugation effect and inductive effect along the same molecular axis are the efficient ways to enlarge TPA cross section of PTCDs compounds. The results that PTCDs compounds exhibited extremely large TPA cross section of around 800-1100 nm (near infrared region) shed light into the significance of the PTCDs compounds for applications in TPA labeling materials in vivo.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Zhao
authors.forename: Ai-Min
authors.initials: AM
authors.lastname: Ren
authors.forename: Ji-Kang
authors.initials: JK
authors.lastname: Feng
authors.forename: Chia-Chung
authors.initials: CC
authors.lastname: Sun
mesh_terms: D000042:Absorption; D004583:Electrons; D010569:Perylene / Q000031:analogs & derivatives* / Q000737:chemistry*; D017785:Photons; D011789:Quantum Theory
chemical_list: D010569:Perylene