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KMID : 1059519850290010023
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Journal of the Korean Chemical Society
1985 Volume.29 No. 1 p.23 ~ p.30
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PMO Theory of Orbital Interaction (Ⅴ). π-π and π*-π* Orbital Interactions
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Lee Ik-Choon
Yang Ki-Yull
Lee Nan-Pyo
Kim Wang-Ki
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Abstract
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PMO expressions for π*-π* orbital interaction have been derived. Important differences between π-π and π*-π* interactions predicted by PMO expressions are : (ⅰ) energy splitting in π*-π* interaction will be greater than that in π-π interaction, (ⅱ) energy change due to interaction will be more destabilizing in π*-π* than in π-π interaction. These predictions were borne out in experimental data and in results of MO theoretical computations. It was pointed out that both STeO-3G and INDO-LCBO methods underestimate π*-π* orbital interaction and in order to estimate properly with MO theoretical calculation, use of split valence basis set is required.
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