Abstract
Maximum overlap calculations were performed on some forty hydrocarbons with various structural groupings. The resulting hybridizations are correlated with available JC13-H1 and JC13-C13 coupling constants. Linear least squares fit gives the following formulas: JC13-H1 = (10.8(s%)/(1 + S2CH)) - 55 Hz and JC13-C13 = (0.1 (s%) A(s%) B/(1 + S2AB)) - 8.2 Hz, the standard deviations being 0.9 Hz and 1.9 Hz respectively. It is shown that the Fermi contact term and the non-integer hybridization do account for the variations of JC13-H1 and JC13-C13 coupling constants in hydrocarbons. Therefore, maximum overlap method can be used for calculation of JC1-H1 and JC13-C13 constants in large molecules with low symmetry where more sophisticated methods are either too expensive or still not permissible.
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