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8a However, we believe that the system containing countercation is very important. Even tertrabutylammonium enolates derived from malonates have a U-shaped structure, just like metal enolates of 1,3-dicarbonyl compounds: Reetz, M. T.; Hütte, S.; Goddard, R. J. Am. Chem. Soc. 1993, 115, 9339-9340.
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more..
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34
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0344197243
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note
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Diffuse functions allow orbitals to occupy a larger region of space. Basis sets with diffuse functions are important for systems where electrons are relatively far from the nucleus: anions, molecules with lone pairs, and so on.
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36
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