Galvinoxyl radicals in 1-D crystals

Article Abstract:

The molecular radical crystals (MRCs) of galvinoxyl radicals were investigated using the band theory to determine the relation between the nature of the intermolecular magnetic reaction and the topology and geometry of radicals in 1-D organic radical crystals. Results showed that the geometry of the galvinoxyl radicals in the MRCs is optimal for the ferromagnetic character. Moreover, the intermolecular magnetic coupling with the MRCs is one order of magnitude less than that between galvinoxyl radicals bonded by meta-phenylene units in 1-D polymer.

Molecular structure, Crystals, Intermolecular forces, Magnetic properties

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Nature of the magnetic interaction in organic radical crystals. 5.magnetic interaction in mixed radical ion crystals

Article Abstract:

A theoretical investigation of the nature and magnitude of the spin exchange within the half-filled band of 1-D stacks of mixed radical ion crystals (MRIC) consisting of two hydrocarbons H1 and H2 with different ionization potentials and electron affinities is carried out. The numerical results illustrate possibility of the appearance of a principally new class of 1-D pure organic Pi-systems with magnetic ordering, namely mixed radical ion crystals consisting of hydrocarbons with different ionization potentials or electrons affinity.

Ions, Hydrocarbons, Ionization, Structure

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Energy spectra of one-dimensional stacks of polycyclic aromatic hydrocarbons without defects

Article Abstract:

The energy spectra of one-dimensional (1-D) stacks consisting of large Pi-Pi interacting polycyclic aromatic hydrocarbons (PAH) is investigated theoretically with the Bloch band theory, taking into account electron correlation. For all arrangements of the molecules within the 1-D stacks the value of the energy gap is different from zero, deltaE [not equal to] 0, which means that the ground state of these systems is a dielectric one.

Science & research, Molecular dynamics, Polycyclic aromatic hydrocarbons, Electron configuration

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