Photophysics of Donor/Acceptor Functionalized Corroles: a First-Principles Study

Autor:	Mateus H. Köhler, Paulo Piquini, Andressa C. Bevilacqua
Rok vydání:	2019
Předmět:	Physics 010308 nuclear & particles physics Substituent General Physics and Astronomy Photochemistry 01 natural sciences Acceptor Redox Catalysis chemistry.chemical_compound chemistry 0103 physical sciences Water splitting Corrole Absorption (chemistry) 010306 general physics Donor acceptor
Zdroj:	Brazilian Journal of Physics. 49:502-507
ISSN:	1678-4448 0103-9733
DOI:	10.1007/s13538-019-00662-9
Popis:	First-principles calculations were performed to study the optical absorption and redox properties of peripheral-substituted corrole macrocycles. Donor and acceptor groups (CH3 and NO2, respectively) connected to different pyrrolic-positions were investigated. The results show that both optical and redox properties are more affected by the type of substituent, with the greater influence being observed for the acceptor NO2 substituent. We have also addressed the effects of substitutional positions on the corrole’s photophysical properties. In particular, the NO2meso-substituted corrole is seen to have oxidation and reduction potentials that satisfy the requirements for a good catalyst for the water splitting process.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::be849ba8d35264295481b7f7b7e1cae6 https://doi.org/10.1007/s13538-019-00662-9 Zobrazit plný text záznamu Full text from SpringerLink