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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 3, Number 1
BKCSDE 3(1)
January 20, 1982 

 
Title
A Quantitative Analysis of π-Nobonded and Through-Bond Interactions in n-Butane, n-Buthyl Radical and Tetramethylene Diradical
Author
Ikchoon Lee, Young Gu Cheun
Keywords
Abstract
A quantitative treatment of π-nonbonded and n-σ* interactions and through-bond coupling effect was attempted using n-butane, n-butyl radical, and tetramethylene diradical. Results of STO-3G level calculations showed that: (1) conformational preferences can be predicted quantitatively based solely on the additive effect of π-nonbonded and n-σ* interactions, the predominant effect being the π-nonbonded interactions, (2) (n-σ*)anti is destabilizing whereas (n-σ*)syn is weakly stabilizing, which are contrary to what we expect from the normal n-σ* interaction, (3) througb-bond coupling of the two radical lobes is destabilizing for the triplet but stabilizing for the singlet tetramethylene diradical.
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