Localized charge distributions. The internal rotation barrier in borazane

✍ Scribed by Mark S. Gordon; Walter England

• Publisher: Elsevier Science
• Year: 1972
• Tongue: English
• Weight: 564 KB
• Volume: 15
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(72)87016-7

✦ Synopsis

The barrier to internal rotation in borszane is analyzed in terms of the localized charge distributions defined in previous papers. The origin of the bnrricr is found to be similar to that in cthanc. Upon rotation from staggered to eclipsed. the vicinal H-H one-electron interference energies within the NH and BH bonds change from binding to antibinding, the BH contributions being considerably larger. The calculated and interference barriers are, respectively, 1.98 and 1.89 kca.l/mole. As in ethane, it is found that while repulsions and qunsi-classical two-center attractions arc changed drastically by geometry optimization, the interference analysis of the bxrier is relLttively insensitive to geometry chnnges.