By Leszczynski J. (ed.)
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Gray, H. B. Electrons and Chemical Bonding. A. Benjamin: New York, 1964. Harris, D. , and Bertolucci, M. D. Symmetry and Spectroscopy. Oxford University Press: New York, 1978. Jaffé, H. H. and Orchin, M. ” Tetrahedron 10, 212 (1960). , and Burdett, J. An Introduction to Molecular Orbitals. Oxford University Press: New York, 1993. , and Jaffé, H. H. Symmetry, Orbitals and Spectra. Wiley-Interscience: New York, 1971. Streitwieser, A. Molecular Orbital Theory for Organic Chemists. John Wiley & Sons: New York, 1961.
42 MOLECULAR ORBITAL ENERGY DIAGRAM (MOED) This diagram displays the relative energies of the atomic orbitals to be combined (the basis set) in the LCAO treatment and the energies of the resulting molecular orbitals formed by the combination. Example. The MOED for H2 and that for the pπ combinations in ethylene (C2H4) are shown in Figs. 42a and b, respectively. The crosses on the lines represent electrons, placed in the lowest-energy available orbitals. 42. Molecular orbital energy diagrams: (a) H2 and (b) ethylene π system.
Example. The electronic configuration of the hydrogen molecule, H2 (Fig. 42a), is σg2 and that of ethylene (Fig. 42b) is π 2u. If one of the electrons in the doubly occupied π orbital of the π system in ethylene were promoted to the π* orbital, the resulting electronic configuration would be denoted as πuπ*g. 44 MOED FOR 2ND ROW HOMODIATOMIC MOLECULES The molecular orbital energy diagrams for dioxygen, O2, constructed from the combination of the valence orbitals of the two atoms are shown in Fig.