Affordable Access

Publisher Website

CASSCF and CASPT2 calculations of hole-doped polycarbenes. Possibilities of organic ferromagnetic conductors and metals

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
233
Issue
3
Identifiers
DOI: 10.1016/0009-2614(94)01439-3
Disciplines
  • Physics

Abstract

Abstract Ab initio CASSCF and CASPT2 calculations were carried out for hole-doped polycarbenes such as monocations of bis(methylene)ethylene and phenylene bis(methylene) in order to confirm previous spin polarization and delocalization rules for ion-radicals. The ground state was calculated to be quartet for the hole-doped meta-phenylene bis(methylene). The high- and low-spin crossover by hole doping did not occur, being consistent with the ESR and ENDOR experiments for the monocation of meta-phenylene bis(phenylmethylene) by the Shida and Itoh-Takui groups. On the other hand, spin crossover by hole doping is concluded for bis(methylene)ethylene and para-phenylene bis(methylene) in accord with the previous spin delocalization effect. The implications of these results are discussed in relation to the possibilities of organic ferromagnetic conductors and metals.

There are no comments yet on this publication. Be the first to share your thoughts.