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

ABSTRACT: The structure, stability, and bonding characteristics of dimers and trimers involving BX₃ and AlX₃ (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 together with different energy decomposition formalisms, namely, many-body interaction-energy and localized molecular orbital energy decomposition analysis. The electron density of the clusters investigated was analyzed with QTAIM, electron localization function, NCIPLOT, and adaptive natural density partitioning approaches. Our results for triel hydride dimers and Al₂X₆ (X = F, Cl) clusters are in good agreement with previous studies in the literature, but in contrast wit

SUBMITTER: Mo O 

PROVIDER: S-EPMC10364081 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature