Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects-Reference-Cited by-同舟云学术

Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects

Published:2024 Issue:16 Volume:26 Page:12619-12627
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Escayola Sílvia¹²^ORCID,Jimenez-Izal Elisa²³^ORCID,Matito Eduard²⁴^ORCID,Ugalde Jesus M.²³^ORCID,Grande-Aztatzi Rafael²⁵^ORCID,Mercero Jose M.²³^ORCID

Affiliation:

1. Institute of Computational Chemistry and Catalysis and Department of Chemistry, University of Girona, C/M. Aurèlia Capmany, 69, 17003 Girona, Catalonia, Spain

2. Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain

3. Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU), P.K. 1072, 20080 Donostia, Euskadi, Spain

4. IKERBASQUE, Basque Foundation for Science, 48013 Bilbao, Euskadi, Spain

5. Escuela de Ingeniería y Ciencias, Tecnológico de Monterrey, Av. Eugenio Garza Sada 2501, 64849 Monterrey, Nuevo León, Mexico

Abstract

MCSCF natural orbitals and the corresponding number of (α/β) electrons and its aromaticity (Hückel), Baird odd-symmetry anti-aromaticity and Baird odd-symmetry aromaticity after applying Mandados rules.

Funder

Ministerio de Ciencia e Innovación

Barcelona Supercomputing Center

Eusko Jaurlaritza

Agencia Estatal de Investigación

Donostia International Physics Center

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00484A

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4. A study of the ground and excited states of Al3 and Al3−. II. Computational analysis of the 488nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy

5. A study of the ground and excited states of Al3 and Al3−. I. 488 nm anion photoelectron spectrum

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