Conductive metal–organic framework based on Zn(II)-porphyrin and C60
Detalhes
- Tipo de apresentação: Apresentação Oral Assíncrona /Asynchronous Oral Communications
- Eixo temático: Química Computacional
- Palavras chaves: MOFs; Materials design; Molecular modeling;
- 1 Laboratory of Theoretical Chemistry, Faculty of Chemistry and Biology, University of Santiago de Chile (USACH)
Conductive metal–organic framework based on Zn(II)-porphyrin and C60
Kevin Stiven Granados Tavera
Laboratory of Theoretical Chemistry, Faculty of Chemistry and Biology, University of Santiago de Chile (USACH)
Resumo
•The development of conductive MOFs is an interesting challenge due to the complexity of the systems.
•Electronic properties calculations were carried out with the functional PBE-D3 and medium base.
•TD-DFT calculations were performed with the functional TPSSh in simulated aqueous phase with CPCM.
•The p orbitals of the fullerene are responsible for reducing the band gap of the system.
•TD-DFT calculations show that C60 has an important contribution to the charge transfer process.
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