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Electrostatic Potential Field and Nucleophilicity of 3, 5, 8, 10-Tetramethyl-aceheptylene

✍ Scribed by Jan Almlöf; Edwin Haselbach; Felicjan Jachimowicz; Jozef Kowalewski

Publisher
John Wiley and Sons
Year
1975
Tongue
German
Weight
866 KB
Volume
58
Category
Article
ISSN
0018-019X

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✦ Synopsis

Abstract

The electrostatic potential (EP.) for aceheptylene (I) is calculated using ab‐initio wavefunctions. In addition, the EP. around I is approximated by a monopole expression, using wavefunctions from various semiempirical procedures as a basis. It is found that the previously noted discrepancy between the thoretical prediction of differential nuclophilicity of the individual unsaturated C‐atoms in 3,5,8,10‐tetramethyl‐aceheptylene(II) and the experimental results of protonation is removed, if instead of local atomic charges, the EP. around II, approximated by that of I is considered.

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