Extended Hückel theory: A new population analysis and its application to forecast chemical bond lengths

Chemical applications of topology and gr

Chemical applications of topology and group theory. 23. A comparison of graph-theoretical and extended Hückel methods for study of bonding in octahedral and icosahedral boranes

✍ R. B. King 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 826 KB

The graph-theory derived model for the bonding topology in the globally delocalized polyhedral boranes B6H;-and Bl2H1:-is evaluated by comparison of the energies of the core molecular orbitals with those obtained by the 1962 LCAO-MO extended Hiickel calculations of Hoffmann and Lipscomb. Of particul