Structure, nature of bonding, and charge distribution in hydridoborane dications BH (n = l-8)
Journal of Physical Chemistry A, ISSN: 1089-5639, Vol: 107, Issue: 23, Page: 4731-4734
2003
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Article Description
Structures and stabilities of hydridoborane dications BH (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 BH (1a) and BH (2a) were characterized as being unstable, both kinetically and thermodynamically. However, dications BH (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 BH (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.
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