Spatial extent of the singlet and triplet excitons in transition metal‐containing poly‐ynes

Autor:	Richard H. Friend, Muhammad S. Khan, J.L. Brédas, Muhammad Younus, H. F. Wittmann, Paul R. Raithby, S.C. Graham, Anna Köhler, Jack Lewis, David Beljonne
Rok vydání:	1996
Předmět:	Transition metal Chemistry Phenylene Excited state Exciton Singlet fission General Physics and Astronomy Electronic structure Emission spectrum Singlet state Physical and Theoretical Chemistry Atomic physics
Zdroj:	The Journal of Chemical Physics. 105:3868-3877
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.472207
Popis:	We present a joint experimental and theoretical investigation of the electronic excitations in transition metal‐containing phenylene ethynylenes. The influence of the metal on the nature of the lowest singlet and triplet excited states is characterized. We find that π conjugation occurs through the metal sites, which deeply modifies the optical properties of the conjugated chains. We also analyze the chain‐length dependence of the singlet–singlet, S0→S1, singlet–triplet, S0→T1, and triplet–triplet, T1→Tn, transition energies; both experimental data and theoretical results indicate that the lowest triplet exciton, T1, is strongly localized on a single phenylene ring while the S1 and Tn states extend over a few repeating units. Finally, we estimate the geometric relaxation phenomena occurring in the lowest excited states and perform a Huang–Rhys analysis of the triplet emission spectrum in model systems.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::16ac2b04970a3be277dbb92c6cf9d7fa https://doi.org/10.1063/1.472207 Zobrazit plný text záznamu