화학공학소재연구정보센터
Chemical Physics Letters, Vol.446, No.4-6, 243-249, 2007
Electron affinity of perhalogenated benzenes: A theoretical DFT study
The potential energy surfaces (PES) of unsubstituted and perhalogenated benzene anions (C6X6-, X = F, Cl, Br, and I) were explored by means of DFT-133LYP calculations. In the F and Cl cases seven extrema were located and characterized. In the Br and I cases only one minimum and two extrema were found. In each case the minimum was recomputed at the CCSD(T) level. The electron affinities of C6X6 were calculated (ZPE included). The results obtained agree well with the experimental determinations when available. The values obtained in the X = Br and the X = I cases are expected to be valuable predictions. (C) 2007 Elsevier B.V. All rights reserved.