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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 2, Number 1
January 20, 1981 

Alkyl and Alkenyl Substituent Effects on Nonbonded Interactions of Hexatriene
Ikchoon Lee, Keun Bae Rhyu, Bon-Su Lee
Alkyl and alkenyl substituent effects on nonbonded interactions of hexatriene were examined using CNDO/2 method. The results showed that: (1) rapid rate of thermal electrocyclization of 3-vinyl hexa-1, 3, 5-triene is due to increased overlap population between atom pair reacting resulting from strong electron repelling interaction of vinly group on the triene moiety; (2) stability of a conformer is determined by additive effect of composite π structures; (3) a substituent on positions 2 and 3 increases the HOMO AO coefficient of sites 1 and 4 considerably and activates interactions with these sites.
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