Theoretical Calculation of Effective Exchange Integrals for One-and Two-Dimensional Poly(Phenylenemethylene) Systems. Possibilities of Organic Ferro-and Ferri-Magnetic Solids
- 1 March 1996
- journal article
- research article
- Published by Taylor & Francis in Molecular Crystals and Liquid Crystals
- Vol. 279 (1) , 9-18
- https://doi.org/10.1080/10587259608042171
Abstract
Ab initio post UHF, DFT, CASSCF and semiempirical INDO calculations were carried out for one-and two-dimensional poly(phenylenmethylene) in order to elucidate variations of the effective exchange integrals with molecular connectivity, cluster size and hole (electron) doping. It was shown that the ferromagnetic effective exchange integrals by UCCSD(T) and DFT/4–31G are about 400 cm−1 for m-phenylene bis(methylene). The nigh-spin ground states of hole-doped polycarbenes were also studied, indicating a possibility of obtaining the high Tc organic ferrimagnets induced by the one electron transfer between polycarbene and spacer (electron donor or acceptor).Keywords
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