Summary
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1.
Group theory is applied to consideration of the formation of the molecular orbitals of dibenzenechromium from the atomic orbitals of Cr and the orbitals of the two benzene molecules.
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2.
It is found that the following orbitals can interact: the occupied orbitals of the benzene (DB) molecules of symmetry a1g with the 4s orbital of Cr (or a hybridized orbital from 4s and 3d z2), the occupied orbital DBa2u with 4pz, the occupied orbital DBe1g with 3dxz, 3dyz, the occupied orbital DBe1u with 4px, 4py, and the free orbital DBe2g with 3dxy,\(3d_{x^2 - y^2 } \).
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3.
This corresponds to the formation of three donor-acceptor bonds from occupied orbitals of C6H6 and free d2sp3 Cr orbitals, and of a donor-acceptor bond from the occupied dxy,\(d_{x^2 - y^2 } \)Cr orbitals and free C6H6 orbitals.
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Dyatkina, M.E. Molecular orbitals of dibenzenech romium. Russ Chem Bull 8, 989–991 (1959). https://doi.org/10.1007/BF00916664
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DOI: https://doi.org/10.1007/BF00916664