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Title: | Carbon-[n]Triangulenes and Sila-[n]Triangulenes: Which Are Planar? | Authors: | Varandas, A. J. C. | Issue Date: | 15-Jun-2023 | Publisher: | American Chemical Society | Project: | UIDB/00313/2020 | Serial title, monograph or event: | Journal of Physical Chemistry A | Volume: | 127 | Issue: | 23 | Abstract: | Using our recently suggested concept of a quasi-molecule ("tile") and, in the case of the planarity here at stake, its generalization to larger than tetratomics, we explain why carbon [n]triangulenes tend to be planar, while hybrids, where just a few or even all a- or b-type carbon atoms are silicon-substituted (sila-[n]triangulenes), tend to be planar/nonplanar when compared with the unsubstituted carbon-[n]triangulenes. Because other spin states of the parent carbon- and sila-[n]triangulenes tend to correlate with the same tiles, it is conjectured that no structural changes are expected to depend on their spin state. Other polycyclic and sila-compounds are also discussed. | URI: | https://hdl.handle.net/10316/112376 | ISSN: | 1089-5639 1520-5215 |
DOI: | 10.1021/acs.jpca.3c01820 | Rights: | openAccess |
Appears in Collections: | I&D CQC - Artigos em Revistas Internacionais FCTUC Química - Artigos em Revistas Internacionais |
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File | Description | Size | Format | |
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Carbon-nTriangulenes-and-Sila-nTriangulenes-Which-Are-PlanarJournal-of-Physical-Chemistry-A.pdf | 4.93 MB | Adobe PDF | View/Open |
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