| Abstract
| - Molecular mechanics calculations of molybdenum complexesparticipating in the dinitrogen cleavage reaction are carried out toinvestigate the importance of the steric ligand−ligandinteractions.
- The universal force field approach is used toinvestigate the steric demand in nitrogen molecule cleavagebythree-coordinate molybdenum complexes MoL3 of differentligand types L (L = NH2, NMe2,N(mesityl)(tert-butyl), O(tert-butyl), Me, tert-butyl, neopentyl).Calculated geometries of the intermediatesL3Mo−N2−MoL3,of the products L3MoN, and of the undersirable sideproduct dimers L3MoMoL3 are presented.The primary roleof ligand sterics appears to be the prevention of dimerization ofMoL3 monomers.
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