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. 2024 May 8;11(5):231229. doi: 10.1098/rsos.231229

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© 2024 The Authors.

Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited.

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Figure 15. — Frontier molecular orbitals (HOMO and LUMO) and ESP maps of the stable conformers for the neutral form of compounds PTA-1, PTA-2 and PTA-3 by B3LYP/6-311G++(d,p) calculations. FMOs and ESP maps for the protonated form of compounds PTA-1, PTA-2 and PTA-3 by B3LYP/6-311G++(d,p) calculations are also provided in electronic supplementary material, figure S5.