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. 2023 Jul 19;19:1028–1046. doi: 10.3762/bjoc.19.79

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Copyright © 2023, Cao et al.

This is an open access article licensed under the terms of the Beilstein-Institut Open Access License Agreement (https://www.beilstein-journals.org/bjoc/terms/terms), which is identical to the Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0). The reuse of material under this license requires that the author(s), source and license are credited. Third-party material in this article could be subject to other licenses (typically indicated in the credit line), and in this case, users are required to obtain permission from the license holder to reuse the material.

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Selected frontier molecular orbitals of NI-PTZ-F, NI-PTZ-Ph, NI-PTZ-C₅, NI-PTZ-F-O, NI-PTZ-Ph-O, and NI-PTZ-C₅-O calculated by DFT at the B3LYP/6-31G(d) level of theory using Gaussian 09, based on the optimized ground state geometries, respectively. Isovalues = 0.02.