title: The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity.
abstract: The local electron affinity (EA(L)) and the local ionization energy (IE(L)) are successfully used for predicting properties of closed-shell species for drug design and for nanoelectronics. Here the respective unrestricted Hartree-Fock variants of EA(L) and IE(L), i.e., the unrestricted local electron affinity (UHF-EA(L)) and ionization energy (UHF-IE(L)), have been shown to be useful for predicting properties of open-shell species. UHF-EA(L) and UHF-IE(L) have been applied for explaining unique electronic properties of an exemplary nanomaterial carbon peapod. It is also demonstrated that UHF-EA(L) is useful for predicting and better understanding reactivity of radicals related to alkanes activation.
authors.affiliation: Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, University of Erlangen-Nuremberg, Nägelsbachstr. 25, 91052, Erlangen, Germany, dral@kofo.mpg.de.
authors.forename: Pavlo O
authors.initials: PO
authors.lastname: Dral
mesh_terms: D000465:Algorithms; D015195:Drug Design; D004581:Electronics / Q000379:methods; D004583:Electrons; D005609:Free Radicals / Q000737:chemistry; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D036103:Nanotechnology / Q000379:methods; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D005609:Free Radicals; D037741:Fullerenes; D037742:Nanotubes, Carbon; C069837:fullerene C60