Abstract
In this study, the 27Al NMR chemical shifts and relative stabilities of monomeric Al3+ hydrolytic species with different coordination structures in aqueous solution are systematically investigated by using the density functional theory quantum chemical cluster model (DFT-CM) at the B3LYP/6-311+G(d,p) level. The main work includes: the static configurations of 20 possible existing monomeric Al3+ hydrolytic species from Al3+ to Al(OH)4– are optimized, and their 27Al NMR shieldings are calculated; the dehydration reaction pathways for typical monomeric Al3+ hydrolytic species are modeled, and the dominant forms of the intermediate hydrolytic species of Al(OH)2+, Al(OH)2+, and Al(OH)30 are analyzed based on the Gibbs free energy changes of the dehydration reactions. The important role of the tetracoordinated Al(H2O)(OH)30 in the formation mechanism of the polynuclear Keggin-Al13 is discussed. This work provides valuable references for further studying the formation and transformation mechanisms of the aqueous...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
