Electronic structure of the oligomer (n = 8) at the UB3LYP/6-31G

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Presentation transcript:

Fig. 4 Electronic structure of the oligomer (n = 8) at the UB3LYP/6-31G** level of theory. Electronic structure of the oligomer (n = 8) at the UB3LYP/6-31G** level of theory. (A) Calculated α-SOMO (top) and β-SOMO (bottom) profiles of the open-shell singlet. (B) Spin density distribution of the singlet and (C) triplet states with most probable locations for the unpaired electrons highlighted with open circles (red, up spin; blue, down spin). A. E. London et al. Sci Adv 2019;5:eaav2336 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).