Directly linked metalloporphyrins: a quest for bio-inspired materials

0540207 - ÚOCHB 2021 RIV GB eng J - Journal Article
Sarmah, Amrit - Hobza, Pavel
Directly linked metalloporphyrins: a quest for bio-inspired materials.
Materials Advances. Roč. 1, č. 6 (2020), s. 1895-1908. E-ISSN 2633-5409
R&D Projects: GA ČR(CZ) GBP208/12/G016; GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : oxygen reduction reaction * electronic communication * multiporphyrin arrays
OECD category: Physical chemistry
Method of publishing: Open access
https://doi.org/10.1039/D0MA00461H

The directly-linked iron–diporphyrin complexes are appealing candidates and fundamental precursors for an extended metalloporphyrin array that can potentially mimic the biological design of energy-harvesting materials. This encouraged us to appraise the layout for the modular fusion of two iron-porphyrin units. Herein, DFT-based calculations suggest that the electronic environment of diporphyrin systems can be tuned according to the topological attachment between the porphyrin units. Subsequently, a gradual increase in the electronic interaction between the constituent porphyrin units triggers a decrease in the HOMO–LUMO gap. This is essential to achieve higher electric conductivity. The spin-polarized electronic transmission is another interesting aspect of these iron–diporphyrin systems and is promising for spintronic applications. The successive theoretical interpretation of the existence of two-dimensional (2D) metalloporphyrin arrays could be the route to design a graphene analog of the covalent metal–organic framework.
Permanent Link: http://hdl.handle.net/11104/0317848