132887 20260217205511.0 doi 10.1021/acsomega.3c09760 sideral 137762 ART-2024-137762 eng Blankevoort, Nickel Exploring the Impact of the HOMO–LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor–Acceptor Core Systems 2024 Access copy available to the general public Unrestricted Thermoelectric materials have garnered significant interest for their potential to efficiently convert waste heat into electrical energy at room temperature without moving parts or harmful emissions. This study investigated the impact of the HOMO–LUMO (H-L) gap on the thermoelectric properties of three distinct classes of organic compounds: conjugated aromatics (isoindigos (IIGs)), quinoidal molecules (benzodipyrrolidones (BDPs)), and donor–acceptor systems (bis(pyrrol-2-yl)squaraines (BPSs)). These compounds were chosen for their structural simplicity and linear π-conjugated conductance paths, which promote high electrical conductance and minimize complications from quantum interference. Single-molecule thermoelectric measurements revealed that despite their low H-L gaps, the Seebeck coefficients of these compounds remain low. The alignment of the frontier orbitals relative to the Fermi energy was found to play a crucial role in determining the Seebeck coefficients, as exemplified by the BDP compounds. Theoretical calculations support these findings and suggest that anchor group selection could further enhance the thermoelectric behavior of these types of molecules. info:eu-repo/grantAgreement/ES/DGA/E31-23R info:eu-repo/grantAgreement/ES/MICINN/PID2022-141433OB-I00 info:eu-repo/grantAgreement/EUR/MICINN/TED2021-131318B-I00 info:eu-repo/semantics/openAccess by https://creativecommons.org/licenses/by/4.0/deed.es 4.3 2024 CHEMISTRY, MULTIDISCIPLINARY 81 / 239 = 0.339 2024 Q2 T2 0.773 2024 Chemical Engineering (miscellaneous) 2024 Q1 Chemistry (miscellaneous) 2024 Q2 7.1 2024 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Bastante, Pablo Davidson, Ross J. Salthouse, Rebecca J. Daaoub, Abdalghani H. S. Cea, Pilar Universidad de Zaragoza (orcid)0000-0002-4729-9578 Martin Solans, Santiago Universidad de Zaragoza (orcid)0000-0001-9193-3874 Batsanov, Andrei S. Sangtarash, Sara Bryce, Martin R. Agrait, Nicolas Sadeghi, Hatef 2012 755 Universidad de Zaragoza Dpto. Química Física Área Química Física 9, 7 (2024), 8471–8477 ACS Omega ACS OMEGA 2470-1343 2657754 http://zaguan.unizar.es/record/132887/files/texto_completo.pdf Versión publicada 3134927 http://zaguan.unizar.es/record/132887/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:132887 articulos driver 2026-02-17-20:25:13 ARTICLE