Electron density distribution in molecules of 4-aryl-substituted [2.2]paracyclophanes and regioselectivity of their complexation with Cr(CO)3 |
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Authors: | E M Myshakin K P Butin |
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Institution: | (1) Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899 Moscow, Russian Federation |
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Abstract: | Charges on carbon atoms in the molecules of 4-aryl-substituted 2.2]paracyclophanes were estimated and the role of charge
control as a kinetic factor in regioselectivity of their complexation with (NH3)3Cr(CO)3 was investigated using electron density distribution analysis by the Bader, Weinhold-Reed (NPA), and Mulliken methods. The
most plausible picture of the electron density distribution in substituted 2.2]paracyclophanes was obtained by the Bader
method and compared with experimental data on the yields of reaction products. Topological analysis of the electron density
distribution in the 2.2]paracyclophane molecule by the Bader method confirmed the existence of a weak antibonding interaction
between the stacked benzene rings.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 441–444, March, 1999. |
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Keywords: | 4-aryl[2 2]paracyclophanes complexation atomic changes ab initio calculations inter-ring antibonding |
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