Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach

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Date

2023-07-11

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journal article

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Investigación
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Authors

Inostroza, Diego, Leyva-Parra, Luis, Yáñez, Osvaldo, Cooksy, Andrew L., Thimmakondu, Venkatesan S., Tiznado, William

Publisher

MDPI AG

URI

https://repositorio.udla.cl/handle/udla/1335

DOI

https://doi.org/10.3390/chemistry5030105

Keywords

planar tetracoordinate carbon, silicon-carbon clusters, global minima, DFT computations, chemical bonding analysis, aromaticity

Citation

Chemistry (Switzerland), 5(3), 1535-1545. https://doi.org/10.3390/chemistry5030105

Abstract

This study scrutinizes the complexities of designing and exploring the potential energy surfaces of systems containing more than twenty atoms with planar tetracoordinate carbons (ptCs). To tackle this...

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Creative Commons Attribution 4.0 International
Except where otherwised noted, this item's license is described as Creative Commons Attribution 4.0 International
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