The electronic structure and the magnetic property of stacked diphenylcarbene polymer have been theoretically studied using the unrestricted Hartree-Fock crystal orbital method. It has been revealed that the ferromagnetic interplane interaction is anticipated for the translation pitch angles of θ=60° and 180° to give ferromagnetic array throughout the polymer in contrast with the antiferromagnetic interaction for θ = 120°. Futhermore, more realistic polymer conformation based on the observed polycrystalline structure of diphenylcarbene derivatives was also examined.
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