Theoretical screening of corrole-based covalent organic framework metal single-atom catalysts for ORR and OER DOI

Yingjie Qu,

Bin Li,

Hangping Chen

et al.

Journal of Porphyrins and Phthalocyanines, Journal Year: 2024, Volume and Issue: 28(05), P. 272 - 281

Published: May 1, 2024

Corrole-based covalent organic frameworks (COFs) are newly developing porous crystalline materials in the catalysis field due to their thermal stability, and ease of being functionalized by high-valent metal at corrole center. In this work, based on monolayer TPAPC-COF (m-TPAPC-COF), a series stable corrole-based 2D SACs M 1 @TPAPC-COFs (M = Fe, Co, Ni, Cu, Ru, Rh, Os, Ir, Pt, Au) have been obtained screening using density functional theory (DFT) calculations. As O 2 can be adsorbed activated Ir), we predicted two types non-noble COFs SACs, one is bifunctional SAC Fe @TPAPC-COF with high electrocatalytic activity for ORR/OER other Co OER, respectively. This work demonstrates that COF promising material constructing high-performance ORR OER.

Language: Английский

Efficient Electron Transfer Driven by Excited-State Structural Relaxation in Corrole–Perylenedimiide Dyad DOI Creative Commons
Damian Kusy, Hongwei Song,

Antoni Rząca

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(19), P. 5231 - 5238

Published: May 8, 2024

A sterically encumbered trans-A2B-corrole possessing a perylenediimide (PDI) scaffold in close proximity to the macrocycle has been synthesized via straightforward route. Electronic communication as probed steady-state absorption or cyclic voltammetry is weak ground state, spite of corrole ring and PDI being bridged by an o-phenylene unit. The TDDFT excited-state geometry optimization suggests after excitation interchromophoric distance markedly reduced, thus enhancing through-space electronic coupling between PDI. This corroborated strong deviation emission spectrum originating from both dyad. Selective donor acceptor units triggers efficient sub-picosecond electron transfer hole transfer, respectively, followed fast charge recombination. In comparison previously studied corrole-PDI dyads, separation recombination occur faster, because structural relaxation excited state.

Language: Английский

Citations

1

N-Alkylcorroles DOI
Francesco Pizzoli, Sara Nardis,

Alessia Fata

et al.

Journal of Porphyrins and Phthalocyanines, Journal Year: 2024, Volume and Issue: 28(06), P. 358 - 369

Published: April 26, 2024

A series of inner core [Formula: see text]-alkylcorroles were synthesized and characterized. The introduction both linear branched alkyl groups was achieved, demonstrating the quite large scope reaction. Polyalkylation results in formation text]-21,[Formula: text]-22 regioisomer, although second group is less facile than previously observed case methyl substituent. Complete functionalization nitrogens has been investigated, but only N,N ′ ,N ″ -trimethyl derivatives obtained. characterization these species demonstrated a different arrangement to macrocyclic plane, which peculiar when compared with conformation analogous porphyrin derivatives. These should prove be potential interest as ligands for various metal ions.

Language: Английский

Citations

1

The Role of Spacers as a Probe in Variation of Photoluminescence Properties of Mono‐ and Bi‐nuclear Boron Compounds DOI Open Access
Dipak Kumar Roy, Rahul Kumar Yadav,

Darakshan Parveen

et al.

Chemistry - An Asian Journal, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 23, 2024

A series of N,O donor-based mono- and binuclear four-coordinated boron complexes were synthesized. Depending on the substitution spacer, these exhibit intense blue, green yellow emission in solution states. Notably, fluorescence quantum yields (Φ

Language: Английский

Citations

1

Palladium Complexes of N‐Methylcorroles DOI
Francesco Pizzoli,

Alessandro Mita,

Fabrizio Caroleo

et al.

Chemistry - A European Journal, Journal Year: 2023, Volume and Issue: 29(64)

Published: Sept. 7, 2023

Abstract Alkylation of one the inner‐core nitrogen atoms is possible approach to obtain dianionic corrole ligands, suitable for coordination divalent metal ions, such as Pd II . Inner‐core N‐methylation can be obtained by treating with CH 3 I, but reaction conditions should optimized limit formation dimethylated derivative. Two regioisomers, N‐21 and N‐22 methyl derivatives are from reaction, first product achieved in a higher amount. Structural characterization products evidenced distortion induced introduction groups; N ‐methylcorroles chiral compounds, enantiomers were separated chromatography, their absolute configuration assigned ECD computation. Palladium insertion was case monosubstituted corroles, not macrocycle; X‐ray complexes showed macrocycles. The do show luminescence emission, able produce singlet oxygen upon irradiation. also inserted human serum albumin (HSA) dispersed water; this case, protein protects corroles photobleaching, switch type I mechanism reactive species (ROS) production observed.

Language: Английский

Citations

3

Theoretical screening of corrole-based covalent organic framework metal single-atom catalysts for ORR and OER DOI

Yingjie Qu,

Bin Li,

Hangping Chen

et al.

Journal of Porphyrins and Phthalocyanines, Journal Year: 2024, Volume and Issue: 28(05), P. 272 - 281

Published: May 1, 2024

Corrole-based covalent organic frameworks (COFs) are newly developing porous crystalline materials in the catalysis field due to their thermal stability, and ease of being functionalized by high-valent metal at corrole center. In this work, based on monolayer TPAPC-COF (m-TPAPC-COF), a series stable corrole-based 2D SACs M 1 @TPAPC-COFs (M = Fe, Co, Ni, Cu, Ru, Rh, Os, Ir, Pt, Au) have been obtained screening using density functional theory (DFT) calculations. As O 2 can be adsorbed activated Ir), we predicted two types non-noble COFs SACs, one is bifunctional SAC Fe @TPAPC-COF with high electrocatalytic activity for ORR/OER other Co OER, respectively. This work demonstrates that COF promising material constructing high-performance ORR OER.

Language: Английский

Citations

0