ISSN:
0018-019X
Schlagwort(e):
Chemistry
;
Organic Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/hlca.19750580820
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