Theoretical study of AlH(2+)n (n=1-7) dications.
The structures and stability of AlH(2+)n (n = 1-7 )dications were calculated at the ab initio MP2/aug-cc-pVTZ level of theory. The dications AlH(2+) 1 and AIH(2+2) 2 were characterized to be unstable thermodynamically. However, these and the stable dications, AlH(2+)n (n = 3-7) 3-7 have considerable kinetic barriers for deprotonation. Each of the structures 3-7 contains one or more two-electron three-center (2e-3c) bonds. Aluminum atoms of these dications carry most of the positive charges, as indicated by NBO charge calculations.
Rasul
Golam
G
Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, CA 90089-1661, USA. rasul@usc.edu
Prakash
G K Surya
GK
Olah
George A
GA
D017607:Aluminum Compounds / Q000737:chemistry*; D002413:Cations, Divalent / Q000737:chemistry; D007700:Kinetics; D008956:Models, Chemical; D008968:Molecular Conformation
D017607:Aluminum Compounds; D002413:Cations, Divalent