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1 Polish Journal of Chemistry

1 2009

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Influence of Vibration Changes on Jahn-Teller Distortion in [Fe(H2O)6]2+ and [Fe(NO)(H2O)5]2+

Sun H. T., Li Y. M., Wang Z. Z., Su C. F., Zhou Z. Y., Tang K.

Polish Journal of Chemistry

2009

Vol. 83, nr 2

303-313

Density functional theory (DFT) calculation and vibrational modes have been reported for the ferrous hexaaquo ions and ferrous cinqueaquo nitrosyl ions, using B3LYP gradient-corrected density functionals at standard 6-31+G(d) basis. The effect of hydrogen bonding in solvents has been influenced by polarizable continuum models (PCM). The optimized structures predict an abnormal FeO6 octahedron for Fe(H2O)6]2+ reflect ing a Jahn-Teller distortion with the H2O molecules lying in the FeO4 plane in vacuo. In [Fe(NO)(H2O)5]2+, the Jahn-Teller distortion is more evident and the H2O molecules are pushed from the FeO4 plane. Then compared with the PCM methods, the Jahn-Teller distortion has been found to strengthen in the polarizable continuum model. Moreover, with the investigation of the vibrational mode and occupied orbital, we have found that the Jahn-Teller distortion has stronger influence on nitrosyl group than on H2O molecules.