Rotational isomerism inbis carbene MOL4 complexes: A theoretical study |
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| Authors: | S Nakamura A Dedieu |
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| Institution: | (1) Laboratoire de Chimie Quantique, E.R. 139 du CNRS, Université Louis Pasteur 4, rue Blaise Pascal, F-67000 Strasbourg, France |
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| Abstract: | LCAO-MO-SCF calculations are reported for the different stereoisomers of the Mo(CO)4(CH2)2 and Mo(CO)4C(NH2)2]2 systems. The substitution of the hydrogen atoms by the amino groups in the carbene ligands leads to an almost zero rotational barrier. Steric interactions are therefore expected to govern the barrier for diaminocarbene ligands which are more bulky than C(NH2)2. The rotational isomerism in thesebis carbene MoL4 systems is also discussed in connection with the isolobal analogy between CH2 and C2H4. |
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| Keywords: | Carbene rotational barriers Isolobal analogy Ab-initio SCF calculations |
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