1973
DOI: 10.1295/polymj.5.1
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Electronic Structure and Energy of the Complexes: Methyllithium—Unsaturated Polar Monomer

Abstract: The electronic structure and the energy of CHaLi and its dimer have been calculated using a CNDO/2-method. The geometry of a planar rhombus was adopted for (LiCHa)2. Variation of the rhombus dimensions led to equilibrium distances of Li-Li=l.65 A and C-C=3.85 A. The dimerization energy was equal to 430 kcal/ mol. Dimerization decreased the energy of all molecular orbitals including the frontier ones, i.e., it increased the acidity. The calculations for the complexes of LiCH3 with formaldehyde and acrylonitrile… Show more

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Cited by 10 publications
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