Electronic structure and reactivity analysis of some TTF-donorsubstituted molecules

[摘要] In the present work a number of reactivity descriptors such as (EHOMO), (ELUMO) energy gap (ΔEgap), hardness (η), softness (S) and electronegativity (χ) of some TTF-donor substituted molecules were investigated with the density functional theory DFT employing the 6-31G(d,p) basis sets in an attempt to elucidate their chemical reactivity. Fukui index has also employed to determine the reactivity of each atom in the molecule in order to predict reactive sites on the molecule for nucleophilic, electrophilic and radical attacks. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.

[学科分类] 药理学