The unrestricted local properties: Application in nanoelectronics and for predicting radicals reactivity

Abstract

The local electron affinity (EAL) and the local ionization energy (IEL) are successfully used for predicting properties of closed-shell species for drug design and for nanoelectronics. Here the respective unrestricted Hartree-Fock variants of EAL and IE L, i.e., the unrestricted local electron affinity (UHF-EA L) and ionization energy (UHF-IEL), have been shown to be useful for predicting properties of open-shell species. UHF-EAL and UHF-IEL have been applied for explaining unique electronic properties of an exemplary nanomaterial carbon peapod. It is also demonstrated that UHF-EAL is useful for predicting and better understanding reactivity of radicals related to alkanes activation. © 2014 Springer-Verlag.