Journal of Physical Chemistry A, Vol.107, No.23, 4731-4734, 2003
Structure, nature of bonding, and charge distribution in hydridoborane dications BHn2+ (n=1-8)(1a)
Structures and stabilities of hydridoborane dications BHn2+ (n = 1-8; 1-8a) were calculated at the ab initio MP2/aug-cc-pVTZ and DFT B3LYP/aug-cc-pVTZ levels of theory. The dications BH2+ (1a) and BH22+ (2a) were characterized as being unstable, both kinetically and thermodynamically. However, dications BHn2+ (n = 3-8; 3-8a) have a considerable kinetic barrier for deprotonation. Each of the structures 3-8a contains one or more two-electron, three-center (2e-3c) bonds. In the BHn2+ (n = 1-8) series, the calculated energies and kinetic barriers of protodissociation indicate an increasing stability of the dications toward protodissociation with the increase in the number of hydrogen substituents.