Stability and electronic properties of aromatic and heteroaromatic molecules for Guest@MOF complexes
Date
Authors
Wrighton-Araneda, Kerry
Cortés-Arriagada, Diego
Cortés-Arriagada, Diego
Authors
Date
Datos de publicación:
10.1016/j.micromeso.2023.112593
Keywords
Absorption - Charge?transfer - Host-guest - Mof - Stability - Aromatic Compounds - Electronic Properties - Energy Gap - Molecules - Charge-transfer Excitations - Dispersion Force - Energy Decomposition - Guest Molecules - Guest-host Complexes - Heteroaromatics - Host Structure - Host:guest - Interaction Analysis - Intermolecular Interactions - Electronic Structure
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Abstract
A set of Guest@Host complexes formed by aromatic and heteroaromatic guest molecules encapsulated into the [Zn<inf>2</inf>(SDC)<inf>2</inf>(An2Py)] as host structure was computationally investigated. The stability of these complexes was characterized by energy decomposition and intermolecular interaction analysis, demonstrating the strong effect of dispersion forces and electrostatic interactions on the adsorption and interaction energy, being more stable the heteroaromatic cases. The electronic structure and semiconductor properties of Guest@MOF complexes have proved that heteroaromatic guest molecules allow band-gap tuning, depending on the electron donor and acceptor character of the guest molecules. Simulated absorption spectra of Guest@MOF complexes preserved the same profile because of the higher contribution of MOF, but heteroaromatic complexes displayed interesting cases of Charge?Transfer excitations, generating new bands at lower energy. The Charge?Transfer spectra have exhibited the active participation of the Guest molecule in Charge?Transfer excitations, but the electronic Redistribution has played the key role in the global spectrum of Guest@MOF complexes. Incorporating heteroaromatic guest molecules appeared as an outstanding strategy to tune-up the MOF electronic properties. © 2023 Elsevier B.V., All rights reserved.
Description
Keywords
Absorption , Charge?transfer , Host-guest , Mof , Stability , Aromatic Compounds , Electronic Properties , Energy Gap , Molecules , Charge-transfer Excitations , Dispersion Force , Energy Decomposition , Guest Molecules , Guest-host Complexes , Heteroaromatics , Host Structure , Host:guest , Interaction Analysis , Intermolecular Interactions , Electronic Structure
Citation
10.1016/j.micromeso.2023.112593