Article révisé par les pairs
| Résumé : | The total π-energy and σ-compression energy of a series of benzenoid aromatic hydrocarbons have been calculated by the iterative β-procedure developed recently.13 By regression analysis of the relation between the experimental and calculated heats of atomization ΔH°f, we have obtained the following values Eσ (Csp2-H) = 4·314 eV Eσ (Csp2-Csp2) = 3·726 eV, for R(Csp2-Csp2) = 1·517 Å βCCπ = 1·292 eV, for RCC = 1·40 Å. The method was then used to calculate Δ°f-values for a series of open-chain as well as cyclic, alternant and non-alternant, fully conjugated hydrocarbons; agreement with experimental values is very good. © 1970. |
