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Two three-electron bonds in two triatomic molecules? The cases of C2O and N2C in their ground states
Indexado
WoS WOS:001094045500001
Scopus SCOPUS_ID:85174807431
DOI 10.1002/QUA.27257
Año 2024
Tipo artículo de investigación

Citas Totales

Autores Afiliación Chile

Instituciones Chile

% Participación
Internacional

Autores
Afiliación Extranjera

Instituciones
Extranjeras


Abstract



The chemical bonding of (Formula presented.) C (Formula presented.) O and (Formula presented.) N (Formula presented.) C is analyzed in this work through the topological quantum approach using the electronic localization function (ELF) at the CASSCF level and by energetic calculations at the CCSD(T) level using four different basis sets. The results show that the dissociation of the molecules occurs via cleavage of the C-C bond in the case of (Formula presented.) C (Formula presented.) O, while in the case of (Formula presented.) N (Formula presented.) C, it occurs via cleavage of the N-C bond. Furthermore, the results obtained with ELF show monosynaptic basins containing excess electrons and disynaptic basins with a low electron population. This leads us to indicate the existence of three-center-two-electron bonds according to previous results. From the valence bond model, a series of resonance structures have been proposed that support our calculations. In addition, the proposed structures have an ionic nature, indicating a charge shift character.

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Disciplinas de Investigación



WOS
Chemistry, Physical
Mathematics, Interdisciplinary Applications
Physics, Atomic, Molecular & Chemical
Quantum Science & Technology
Scopus
Atomic And Molecular Physics, And Optics
Physical And Theoretical Chemistry
Condensed Matter Physics
SciELO
Sin Disciplinas

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Publicaciones WoS (Ediciones: ISSHP, ISTP, AHCI, SSCI, SCI), Scopus, SciELO Chile.

Colaboración Institucional



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Autores - Afiliación



Ord. Autor Género Institución - País
1 Pino-Rios, Ricardo Hombre Universidad Arturo Prat - Chile
2 Denis-Alpizar, Otoniel - Universidad Autónoma de Chile - Chile

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Financiamiento



Fuente
Fondo Nacional de Desarrollo Científico y Tecnológico
Air Force Office of Scientific Research
Agencia Nacional de Investigación y Desarrollo
Agenția Națională pentru Cercetare și Dezvoltare
National Agency for Research and Development (ANID) through FONDECYT Regular Project
This material is based upon work supported by the Air Force Office of Scientific Research under award number FA9550-19-1-0266. R.P.-R. acknowledges the financial support of the National Agency for Research and Development (ANID) through FONDECYT Regular Pr

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Agradecimientos



Agradecimiento
This material is based upon work supported by the Air Force Office of Scientific Research under award number FA9550‐19‐1‐0266. R.P.‐R. acknowledges the financial support of the National Agency for Research and Development (ANID) through FONDECYT Regular Project 1230571.
This material is based upon work supported by the Air Force Office of Scientific Research under award number FA9550-19-1-0266. R.P.-R. acknowledges the financial support of the National Agency for Research and Development (ANID) through FONDECYT Regular Project 1230571.

Muestra la fuente de financiamiento declarada en la publicación.