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• W2144707271 abstract "Density functional theory (DFT) calculations at the B3LYP/6-31+G(d) level have been performed to follow up the formation and dissociation of Al3+(DMSO)n complexes (n = 1–3) in the gas phase. Different exit channels are examined and transition states for unimolecular dissociation processes have been located. These channels include loss of neutral (DMSO, CH3, and CH4) as well as charged (DMSO+, (CH3)2S+, CH3+, and DMSOH+) fragments. The minimum number (nmin) of DMSO ligands needed to stabilize Al3+ is 2. Loss of the neutral species is energetically unfavorable and release of DMSO needs high coordination number. On the other hand, charge-separation processes (loss of DMSO+, CH3+, and (CH3)2S+) are thermodynamically feasible. The loss of a methyl cation is thermodynamically the most favorable process for n = 2, while the loss of the dimethyl thioether cation is the preferred one for n = 3. Nevertheless, the presence of sizable kinetic energy barriers (40–89 kcal/mol) hinders such transformation and yields metastable Al3+(DMSO)2,3 complexes. Therefore, DMSO di- and triligated Al trications form kinetically metastable species and could be observed in the gas phase. Comparison with the available experimental data is presented and could motivate further studies." @default.
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• W2144707271 date "2004-09-01" @default.
• W2144707271 modified "2023-10-10" @default.
• W2144707271 title "Formation and unimolecular dissociation of Al3+(DMSO)n complexes" @default.
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• W2144707271 doi "https://doi.org/10.1016/j.ijms.2004.06.013" @default.
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