A Quantitative Analysis of ¥ð-Nobonded and Through-Bond Interactions in n-Butane, n-Buthyl Radical and Tetramethylene Diradical

[摘要] A quantitative treatment of �?-nonbonded and n-�?* 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 �?-nonbonded and n-�?* interactions, the predominant effect being the �?-nonbonded interactions, (2) (n-�?*)anti is destabilizing whereas (n-�?*)syn is weakly stabilizing, which are contrary to what we expect from the normal n-�?* interaction, (3) througb-bond coupling of the two radical lobes is destabilizing for the triplet but stabilizing for the singlet tetramethylene diradical.

[学科分类] 化学（综合）