An electron localization function study of the strain energy in carbon compounds

It is shown, through an electron localization function (ELF) analysis of th e strain in carbon compounds, that, globally, the valence basins V(CH) and V(CC) tend to preserve a VSEPR (valence shell electron pair repulsion) geom etry. This point is clearly illustrated by the valence attractors location. The properties of V(CC) basins, associated with the CC bonds, remain as co nstant as possible. The main effect of the strain is to modify the maximal electron localization in each V(CC) basin. This study points out once more the difficulty in relating global strain to local bond properties. (C) 2000 Elsevier Science B.V. All rights reserved.