Answers are grounded in this paper and cite their sources.
An analysis of the molecular energy in terms of bond contributions indicates that the latter (εij) can be approximated by a linear combination of the changes in net charges qi and qj. From the equation ΔH(atomization) = ∑εij, and the relationship between 13C chemical nmr shifts and C net charges, it is then possible to derive a two-parameter equation, ΔHf0 = ΔHf0(C2H6) + ν(N–2) + λ∑(Ncc + 1)δeth, which enables the calculation of enthalpies of formation of alkanes CNH2N+2 from 13C nmr shifts (δeth = shift relative to ethane, Ncc = number of CC bonds formed by the C atom whose shift is δeth).
No takes yet. Share an insight, caveat, or question.
Henry et al. (1976) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: