The McClelland approximation and the distribution of π-electron molecular orbital energy levels

Journal of the Serbian Chemical Society

关键词: total π-electron energy;    McClelland formula;    Hückel molecular orbital theory;   

DOI  :  

来源: DOAJ

【 摘 要 】

The total π-electron energy E of a conjugated hydrocarbon with n carbon atoms and m carbon–carbon bonds can be approximately calculated by means of the McClelland formula E = g SQRT(2mr), where g is an empirical fitting constant, g ≈ 0.9. It was claimed that the good quality of the McClelland approximation is a consequence of the fact that the π-electron molecular orbital energy levels are distributed in a nearly uniform manner. It will now be shown that the McClelland approximation does not depend on the nature of the distribution of energy levels, i.e., that it is compatible with a large variety of such distributions.

【 授权许可】

Unknown