An efficient screening of azobenzene (AB) derivatives for Molecular Solar Thermal (MOST) applications based on ground state properties (energy stored per molecule and Z isomer stability) could be performed with quasi-CASPT2 accuracy. In this work, we show how wavefunction and electron density based methods can be efficiently combined in a computational protocol that yields accurate potential energy profiles with a significant reduction in computation compared to that of a fully-CASPT2 characterization. Our results on prototypical electron donor/withdrawing AB derivatives clearly identify pull-pull substitution as the most promising, allowing to draw guidelines for the chemical design of promising azo-MOST candidates
Aleotti, F., Soprani, L., Rodríguez-Almeida, L.F., Calcagno, F., Loprete, F., Rivalta, I., et al. (In stampa/Attività in corso). Is DFT enough? Towards Accurate High-Throughput Computational Screening of Azobenzenes for Molecular Solar Thermal Applications. MOLECULAR SYSTEMS DESIGN & ENGINEERING, Early view, 1-6 [10.1039/D4ME00183D].
Is DFT enough? Towards Accurate High-Throughput Computational Screening of Azobenzenes for Molecular Solar Thermal Applications
Flavia Aleotti;Lorenzo Soprani;Francesco Calcagno;Fabio Loprete;Ivan Rivalta;Silvia Orlandi;Elisabetta Canè;Marco Garavelli;Irene Conti;Luca Muccioli
In corso di stampa
Abstract
An efficient screening of azobenzene (AB) derivatives for Molecular Solar Thermal (MOST) applications based on ground state properties (energy stored per molecule and Z isomer stability) could be performed with quasi-CASPT2 accuracy. In this work, we show how wavefunction and electron density based methods can be efficiently combined in a computational protocol that yields accurate potential energy profiles with a significant reduction in computation compared to that of a fully-CASPT2 characterization. Our results on prototypical electron donor/withdrawing AB derivatives clearly identify pull-pull substitution as the most promising, allowing to draw guidelines for the chemical design of promising azo-MOST candidatesFile | Dimensione | Formato | |
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D4ME00183D.pdf
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SI_AZO_MOST.pdf
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