Abstract
High-spin stability of urea dication is analyzed as a trimethylenemethane analogue. MCSCF calculations revealed that the ground-state 3B 2 lies below any other singlet state. The lowest singlet state 1B 1 with a π– n configuration lies 9.74 kcal/mol above the 3B 2 state, and a closed-shell singlet 1A 1 lies far above the 3B 2 state. The high-spin stability is due to pseudo non-bonding molecular orbitals and one-centered exchange integrals on cationic nitrogens. Band structure of polyuret is also presented as a design for novel ferromagnetic polymers.
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