π-Systems in three dimensions
作者： P.W. Fowler , J. Woolrich
DOI: 10.1016/S0009-2614(86)80212-3
关键词: Structure (category theory) 、 Electronic structure 、 Computational chemistry 、 Molecular physics 、 Chemistry 、 Spherical harmonics 、 Atomic orbital 、 Extended Hückel method 、 Electron 、 Carbon 、 Icosahedral symmetry
摘要: Abstract Highly symmetric, three-connected carbon clusters are treated as three-dimensional π-systems, using spherical harmonics to classify the orbitals. Simple Huckel calculations predict stable closed shells for neutral C 60 and 70 , in agreement with recent experimental observations. A previously proposed 120 structure is unstable respect two clusters. Neutral 20 80 not closed-shell icosahedral symmetry. Inclusion of interaction between exo π-systems skeletal edge bonding does change predicted electron count.
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