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The intramolecular and long-range ferromagnetic coupling between p-phenylenediamine radical cations in head-to-tail coupled oligo(1, 4-phenyleneethynylene)s and oligo(1,4-phenylenvinylene)s between neighbors and next-nearest neighbors is described. UV/vis/near-IR experiments show that the radical cations are localized in the pendant p-phenylenediamine units of the conjugated oligomers. The ESR spectra of these oligo(1,4-phenyleneethynylene) and oligo(1, 4-phenylenvinylene) di(radical cation)s are consistent with those of a triplet state. A linear behavior is observed for the doubly integrated ESR intensity of the DeltaM(s) = +/-1 and DeltaM(s) = +/-2 signals with the inverse temperature (I approximately 1/T), consistent with Curie's law. This behavior indicates a triplet ground-state diradical with a large triplet-singlet energy gap or possibly a degeneracy of singlet and triplet states. 相似文献
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MNDO calculations of heats of formation, dipole moments, ionization potentials, and structures are reported for a wide range of compounds containing chlorine in its characteristic valence state (ClI) and one or more of the elements H, B, Be, C, N, O, and F. The calculated errors in the heats of formation and the dipole moments are not significantly greater than those previously reported for compounds containing no chlorine. First vertical ionization potentials were on average 0.95 eV too high. The ordering of higher cationic states was found to be correct, even for species such as Cl2O, Cl2, and HOCl, where ab initio–Koopmans' theorem calculations predict the incorrect ordering. The calculated energies and geometries of compounds such as CIF3 are qualitatively incorrect, probably because of the lack of 3d atomic orbitals in the orbital basis set. 相似文献
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MNDO has been parametrized for bromine. Since d atomic orbitals (AOS) are not included, the calculations are restricted to BrI. Heats of formation, molecular geometries, ionization energies, and dioole moments are reproduced with useful accuracy. 相似文献
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A self-consistent formalism is proposed for the two-center electron repulsion integrals in the NDDO approximation, based on their expansion in terms of multipole-multipole interactions and free from adjustable parameters. 相似文献
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Martinez-Diaz MV Rodriguez-Morgade MS Feiters MC van Kan PJ Nolte RJ Stoddart JF Torres T 《Organic letters》2000,2(8):1057-1060
[formula: see text] New unsymmetrically substituted DB24C8-phthalocyanines, which are able to form complexes with suitable dialkylammonium cations, have been prepared. These complexes most probably have a pseudorotaxane geometry. 相似文献
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