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Electrostatic Potential Field and Nucleophilicity of 3, 5, 8, 10‐Tetramethyl‐aceheptylene
Author(s) -
Almlöf Jan,
Haselbach Edwin,
Jachimowicz Felicjan,
Kowalewski Jozef
Publication year - 1975
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19750580820
Subject(s) - chemistry , wave function , ab initio , protonation , computational chemistry , gaussian orbital , field (mathematics) , nucleophile , atomic physics , molecular physics , ion , organic chemistry , physics , mathematics , pure mathematics , catalysis
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.