Exploring the potential energy surface of medium-sized aromatic polycyclic systems with embedded planar tetracoordinate carbons: A guided approach

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172.pdf (3.52 MB)

Date

2023

Document type

Artículo

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Investigación
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Authors

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

Faculty

Facultad de Ingeniería y Negocios

Publisher

MDPI

URI

http://repositorio.udla.cl/xmlui/handle/udla/1335, https://www.mdpi.com/journal/chemistry

DOI

10.3390/chemistry5030105

Keywords

Planar tetracoordinate carbon, Silicon-carbon clusters, Global minima, DFT computations, Chemical bonding analysis

Citation

Chemistry (Switzerland), 5(3), 11 p.

Extent

11 páginas
3.516Mb

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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