Metal–metal stretching frequencies in Raman spectra

A theoretical study of the staggered and eclipsed forms of the dinuclear complex Mn Re(CO)10

“…In both graphs the points are the DFT results and the lines are fits ͑see text͒. 10 with the C-Mn-Re-C dihedral angle : ͑top͒ the potential energy, ͑bottom͒ the electric field gradients ͑EFGs͒ at the Mn center ͑open circles and dashed line͒ and at the Re center ͑filled circles and solid line͒. In both graphs the points are the DFT results and the lines are fits ͑see text͒.…”

“…2, which shows that the Morse potential gives a satisfactory description of the DFT results. Mass spectrometric studies of Mn Re(CO) 10 indicated that the dissociation energy of the Mn-Re bond is 210 kJ mol Ϫ1 ͑Ref. 4͒.…”

“…The variation of the potential energies and electric field gradients of Mn Re(CO) 10 with the Mn-Re separation, r: ͑top͒ the potential energies in the staggered ͑open circles and dashed line͒ and eclipsed ͑filled circles and solid line͒ conformers; ͑bottom͒ the electric field gradients ͑EFGs͒ in the staggered conformer at the Mn center ͑open circles and dashed line͒ and at the Re center ͑filled circles and solid line͒. In both graphs the points are the DFT results and the lines are fits ͑see text͒.…”

“…Recently we reported 1 the microwave ͑MW͒ rotational spectrum of the Mn Re(CO) 10 complex, a molecule with C 4v symmetry, together with a series of ab initio calculations using large Gaussian orbital bases ͑GTOs͒. The calculations both assisted the spectral assignment and gave important information concerning the electronic structure of the molecule.…”

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Two possible conformers of the dinuclear complex Mn Re(CO) 10 , each of C 4v symmetry, with eclipsed and staggered conformations, have been analyzed theoretically. Using both the B3LYP and BP86 density functionals we find that the staggered form is lower in energy.

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