Abstract
Abstract Ab initio post Hartree-Fock calculations were carried out for polyradical species formed by the through-bond couplings between organic radical groups such as triplet carbenes. Detailed numerical results indicate that the dynamic spin polarization (SP) rules proposed previously are applicable to qualitative predictions of the ground spin states of these species. On the other hand, the spin derealization (SD) mechanism is operative in the case of polyradicals linked with hetero atoms such as oxygen and nitrogen atoms. The ionized states of polycarbenes and polyenes are also investigated in relation to possibilities of organic magnetic conductors. Computational results are compatible with experimental results available.
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