The boranes B3H7 and B6H14. A theoretical investigation

✍ Scribed by Hans Horn; Reinhart Ahlrichs; Christoph Kölmel

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 458 KB
• Volume: 150
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(88)80039-3

✦ Synopsis

Results of SCF and CPF calculations are reported for B,H, and its dimer BbH,,. They were performed to determine structure and relative energies. As a check for the methods of calculation employed we report large-scale treatments of BH, and B,H,. For BIHl we confirm previous treatments showing the existence of at least three isomers separated by only a few kJ/mol. Dimerization of B,H7 is computed to be exothermic by 74.3 kJ/mol. The most stable isomer of B,H,, is tris-diborane but various other structures are only 10 to 30 kJ/mol higher in energy, indicating non-rigidity on the time scale of NMR measurements, These results allow for a rationalization of experiments.