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Pure Appl. Chem., 2009, Vol. 81, No. 8, pp. 1397-1411

http://dx.doi.org/10.1351/PAC-CON-08-06-04

Published online 2009-07-28

Density functional theory study of the Jahn-Teller effect in cobaltocene

Matija Zlatar1,2, Carl-Wilhelm Schläpfer2, Emmanuel Penka Fowe2 and Claude A. Daul2*

1 Center for Chemistry, IHTM, University of Belgrade, Belgrade, Serbia
2 Department of Chemistry, University of Fribourg, Fribourg, Switzerland

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  • Perić Marko, Andjelković Ljubica, Zlatar Matija, Daul Claude, Gruden-Pavlović Maja: DFT investigation of the influence of Jahn–Teller distortion on the aromaticity in square-planar arsenic and antimony clusters. Polyhedron 2014. <http://dx.doi.org/10.1016/j.poly.2014.02.005>
  • Ramanantoanina Harry, Gruden-Pavlovic Maja, Zlatar Matija, Daul Claude: Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion. Int. J. Quantum Chem. 2013, 113, 802. <http://dx.doi.org/10.1002/qua.24080>
  • Andjelković Ljubica, Gruden-Pavlović Maja, Daul Claude, Zlatar Matija: The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory. Int. J. Quantum Chem. 2013, 113, 859. <http://dx.doi.org/10.1002/qua.24245>
  • Ramanantoanina Harry, Zlatar Matija, García-Fernández Pablo, Daul Claude, Gruden-Pavlović Maja: General treatment of the multimode Jahn–Teller effect: study of fullerene cations. Phys. Chem. Chem. Phys. 2013, 15, 1252. <http://dx.doi.org/10.1039/c2cp43591h>
  • Ketkov Sergey Y., Selzle Heinrich L.: Threshold Ionization of Cobaltocene: The Metallocene Molecule Revealing Zero Kinetic Energy States. Angew. Chem. 2012, 124, 11695. <http://dx.doi.org/10.1002/ange.201205164>
  • Ketkov Sergey Y., Selzle Heinrich L.: Threshold Ionization of Cobaltocene: The Metallocene Molecule Revealing Zero Kinetic Energy States. Angew. Chem. Int. Ed. 2012, 51, 11527. <http://dx.doi.org/10.1002/anie.201205164>
  • Duan Xin-E, Tong Hong-Bo, Bai Sheng-Di, Wei Xue-Hong, Liu Dian-Sheng: meso-Bis{η5-1-[1-(dimethylamino)ethenyl]-3-(trimethylsilyl)cyclopentadienyl}iron(II) and the cobalt(II) analogue. Acta Crystallogr C Cryst Struct Commun 2012, 68, m139. <http://dx.doi.org/10.1107/S0108270112019312>
  • Gruden-Pavlović Maja, García-Fernández Pablo, Andjelković Ljubica, Daul Claude, Zlatar Matija: Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals. J Phys Chem A 2011, 115, 10801. <http://dx.doi.org/10.1021/jp206083j>
  • Gruden-Pavlovi�� Maja, Zlatar Matija, Schl��pfer Carl-Wilhelm, Daul Claude: DFT study of the Jahn���Teller effect in Cu(II) chelate complexes. Journal of Molecular Structure: THEOCHEM 2010, 954, 80. <http://dx.doi.org/10.1016/j.theochem.2010.03.031>
  • Zlatar Matija, Gruden-Pavlovi�� Maja, Schl��pfer Carl-Wilhelm, Daul Claude: Intrinsic Distortion Path in the analysis of the Jahn���Teller effect. Journal of Molecular Structure: THEOCHEM 2010, 954, 86. <http://dx.doi.org/10.1016/j.theochem.2010.04.020>