Abstract
The extended Hückel method has been used to calculate the electronic structure of “linear” and “perpendicular” complexes of the Fe atom with the N2 molecule. The linear complex is found to be more stable, in agreement with the small amount of available experimental data. Its stabilization is due to the combined action of two effects-promotion of electrons in the σ-core of the complex in the direction of the Fe atom, and promotion in the π-cloud in the opposite direction. In the perpendicular complex, the last effect is almost absent because of t the antibonding nature of the π-bonds, and this explains its lower stability.
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The authors thank G. I. Kagan for providing the EH program.
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Kruglyak, Y.A., Yatsimirskii, K.B. Electronic and geometric structure of the complex FeN2 . Theor Exp Chem 5, 197–201 (1969). https://doi.org/10.1007/BF01109662
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DOI: https://doi.org/10.1007/BF01109662