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- W2080695106 abstract "Static quantum chemical calculations and Car−Parrinello molecular dynamics (CPMD) simulations were used to investigate the structural characteristics and the stability of pentameric aluminum clusters in both gas phase and aquatic environments. The accuracy of several generalized gradient approximation (GGA) and hybrid exchange-correlation functionals were tested with and without empirical van der Waals corrections to ensure the accuracy of the selected methods. Conformational analysis was performed for experimentally detected (electrospray ionization mass spectrometry, ESI MS) structural isomers of cationic [Al5O6H2Cl4]+, [Al5O7H4Cl4]+, [Al5O8H6Cl4]+, and [Al5O9H8Cl4]+ complexes. Conductor-like screening model (COSMO) was used to investigate the stability of the gas phase optimized structures in aquatic environments. Four of the main pentameric aluminum complexes were then selected for the CPMD investigation. The effect of the long-range empirical vdW corrections (-D) was also tested employing two identical simulations, with and without the corrections. During these simulations, several spontaneous associative hydration reactions were detected. The open and highly symmetric hexagonal prism-like structures were found to be dominating geometries in liquid conditions. Overall, CPMD calculations produced distinctly different geometries for the pentameric molecules than for the static calculations." @default.
- W2080695106 created "2016-06-24" @default.
- W2080695106 creator A5016650109 @default.
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- W2080695106 date "2010-03-22" @default.
- W2080695106 modified "2023-10-14" @default.
- W2080695106 title "Theoretical Study of the Hydrolysis of Pentameric Aluminum Complexes" @default.
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- W2080695106 doi "https://doi.org/10.1021/ct900670a" @default.
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