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A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2

We study numerically the crystal and electronic structure of the room temperature organometallic ferromagnet of general composition V(TCNE)x × y solvent with x ≈ 2, starting from both the experimental structure of its iron analog which results from the EXAFS experiment as well as the theoretical model structure compatible with magnetic measurements on this type of compounds. The results of the numerical study performed at the density functional level of theory show that the experimentally determined structure complies with the magnetic measurements and thus can serve as a prototype structure for the entire family of the M(TCNE)2 organometallic magnets. Both the results of the numerical study and the magnetic experiments are interpreted using a proposed model Hamiltonian. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008