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An ab initio investigation of the effects of 2-exo and endo substituents on norbornane

✍ Scribed by Peter Rudolf Seidl; Katia Z. Leal; José Glauco R. Tostes; C.A. Taft; Brian L. Hammond; W.A. Lester Jr.

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
292 KB
Volume
147
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio calculations using the STO-3G basis set and optimized geometries by MM2 and MNDO are used to investigate the charge distribution of norbornane bicycle-[2.2.1 ]-heptane with 2-exe and endo substituents (methyl, ethyl, hydroxyl). The calculated net atomic charges using geometries obtained by both methods are analyzed.

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