Unknown

Dataset Information

0

Octahydriodo diborane (B2H8) and its protonated cations containing five-, six-, and seven-coordinate boron atoms.


ABSTRACT: Structures of octahydriodo diborane (B(2)H(8)) 1 and its protonated 3, diprotonated 5, triprotonated 6, and tetraprotonated 7 ions were found to be calculationally viable minima at the MP2/cc-pVTZ level of theory. Each structure contains two-electron three-center (2e-3c) bonds. The protonation of 1 to form 3 was found to be strongly exothermic by 176.0 kcal/mol. Subsequent protonation of 3 to form 5 was also found to be exothermic by 28.4 kcal/mol. Further protonation of 5 to form 6 was, however, computed to be endothermic by 122.0 kcal/mol whereas protonation of 6 to form 7 was again highly endothermic by 238.8 kcal/mol. Deprotonation barriers of the ions were also computed.

SUBMITTER: Olah GA 

PROVIDER: S-EPMC3344979 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

altmetric image

Publications

Octahydriodo diborane (B2H8) and its protonated cations containing five-, six-, and seven-coordinate boron atoms.

Olah George A GA   Surya Prakash G K GK   Rasul Golam G  

Proceedings of the National Academy of Sciences of the United States of America 20120417 18


Structures of octahydriodo diborane (B(2)H(8)) 1 and its protonated 3, diprotonated 5, triprotonated 6, and tetraprotonated 7 ions were found to be calculationally viable minima at the MP2/cc-pVTZ level of theory. Each structure contains two-electron three-center (2e-3c) bonds. The protonation of 1 to form 3 was found to be strongly exothermic by 176.0 kcal/mol. Subsequent protonation of 3 to form 5 was also found to be exothermic by 28.4 kcal/mol. Further protonation of 5 to form 6 was, however  ...[more]

Similar Datasets

| S-EPMC4167049 | biostudies-literature
| S-EPMC10626954 | biostudies-literature
| S-EPMC5117133 | biostudies-literature
| S-EPMC4139174 | biostudies-literature
| S-EPMC5385571 | biostudies-literature
| S-EPMC6024176 | biostudies-literature
| S-EPMC5674142 | biostudies-literature
| S-EPMC5363341 | biostudies-literature
| S-EPMC6149746 | biostudies-literature
| S-EPMC9671878 | biostudies-literature