In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411
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In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411
A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation there is no second-order Jahn–Teller (JT) effect as predicted by group theory. The JT distortion can be...
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In: Inorganic Chemistry, 2008, vol. 47, no. 1, p. 42–48
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In: Monatshefte für Chemie / Chemical Monthly, 2005, vol. 136, no. 6, p. 925-963
Metal–ligand bonding in transition metal halide molecules and complexes with different central ions, oxidations states, and coordination numbers: CrIII X₆³⁻, CrIVX₄, CrIIX₂ (X = F,Cl,Br,I), MIIICl₆³⁻(M = Mo,W), MIII (H₂O)₆³⁺(M = Cr,Co) and Re₂Cl₈²⁻ has...
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In: Physical Chemistry Chemical Physics, 2005, vol. 7(8), p. 1732-1738
In the present work, the ZORA spin–orbit Hamiltonian, in conjunction with the gauge including orbital (GIAO) method based on DFT theory has been used to calculate ¹⁹⁵Pt chemical shift of ¹⁹⁵PtClxBr6–x²⁻ complexes. Excellent agreement with experiments has been obtained for calculations bearing on optimized geometries and all electrons triple zeta +...
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