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- W2011412014 abstract "The barrier to internal rotation in borazane is analyzed in terms of the localized charge distribution defined in previous papers. The origin of the barriers is found to be similar to that in ethane. 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 contribution being considerably larger. The calculated and interference barriers are, respectively, 1.98 and 1.89 kcal/mole. As in ethane, it is found that while repulsion and quasi-classical two-center attractions are changed drastically by geometry optimization, the interference analysis of the barrier is relatively insensitive to geometry changes." @default.
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- W2011412014 title "Localized charge distributions. The internal rotation barrier in borazane" @default.
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- W2011412014 doi "https://doi.org/10.1016/0009-2614(72)87016-7" @default.
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