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| Indexado |
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| 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
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.
| WOS |
|---|
| Chemistry, Physical |
| Mathematics, Interdisciplinary Applications |
| Physics, Atomic, Molecular & Chemical |
| Quantum Science & Technology |
| Scopus |
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| Atomic And Molecular Physics, And Optics |
| Physical And Theoretical Chemistry |
| Condensed Matter Physics |
| SciELO |
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| Sin Disciplinas |
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Pino-Rios, Ricardo | Hombre |
Universidad Arturo Prat - Chile
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| 2 | Denis-Alpizar, Otoniel | - |
Universidad Autónoma de Chile - Chile
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| 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 |
| 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. |