title: Spectroscopic properties and singlet oxygen production by the compound ethyl 3,12-dioxopyran[3,2-a]xanthone-2-carboxylate.
abstract: The steady state and time resolved experiments together with absorption and emission spectroscopies and quantum chemical calculations have been employed to investigate spectroscopic properties of a xanthone-type compound (ethyl 3,12-dioxopyran[3,2-a]xanthone-2-carboxylate). The spectroscopic data show good agreement with results obtained from quantum chemical calculations. Additionally, this compound shows expressive quantum efficiency for triplet population and a quantum efficiency of singlet oxygen generation very close to unity. Correlations between the nature of singlet and triplet excited states and spectroscopic properties were performed in order to understand the high quantum efficiency of singlet oxygen generation by this compound.
authors.affiliation: Universidade Federal de Uberlândia, Instituto de Química, Laboratório de Fotoquímica e Ciência de Materiais, P.O. Box 593, CEP 38400-902, Uberlândia, Minas Gerais, Brazil. aehmachado@gmail.com
authors.forename: Antonio Eduardo
authors.initials: AE
authors.lastname: da Hora Machado
authors.forename: Lucas
authors.initials: L
authors.lastname: Ferreira de Paula
authors.forename: Ana Maria Ferreira
authors.initials: AM
authors.lastname: de Oliveira-Campos
authors.forename: Anderson
authors.initials: A
authors.lastname: de Jesus Gomes
authors.forename: Rodrigo
authors.initials: R
authors.lastname: de Paula
authors.forename: Newton Martins
authors.initials: NM
authors.lastname: Barbosa Neto
mesh_terms: D000042:Absorption; D003198:Computer Simulation; D004583:Electrons; D011789:Quantum Theory; D026082:Singlet Oxygen / Q000737:chemistry*; D012997:Solvents; D013050:Spectrometry, Fluorescence; D055672:Static Electricity; D013816:Thermodynamics; D044004:Xanthones / Q000737:chemistry*
chemical_list: D012997:Solvents; D044004:Xanthones; C587021:ethyl-3,12-dioxopyran(3,2-a)xanthone-2-carboxylate; D026082:Singlet Oxygen; C009689:xanthone
keywords: Absorption; DFT and TD-DFT; Emission; PUVA therapy; Singlet oxygen; Xanthone