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Dispersion, Rehybridization, and Pentacoordination: Keys to Understand Clustering of Boron and Aluminum Hydrides and Halides

[Image: see text] The structure, stability, and bonding characteristics of dimers and trimers involving BX(3) and AlX(3) (X = H, F, Cl) in the gas phase, many of them explored for the first time, were investigated using different DFT (B3LYP, B3LYP/D3BJ, and M06-2X) and ab initio (MP2 and G4) methods...

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Detalles Bibliográficos
Autores principales: Mó, Otilia, Montero-Campillo, M. Merced, Yáñez, Manuel, Alkorta, Ibon, Elguero, José
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10364081/
https://www.ncbi.nlm.nih.gov/pubmed/37418427
http://dx.doi.org/10.1021/acs.jpca.3c02747