Abstract
Modified CNDO/2 and INDO molecular-orbital methods have been used to study the insertion of ethylene into a chromium-hydrogen bond. The reaction sequence under investigation represents a propagation step in the polymerization of an olefin catalyzed by chromocene deposited on a silica surface. The reaction path envisaged is correlated with related reaction mechanisms and the general features common to other reactions of this type are discussed. The two theoretical techniques employed are compared and their physical validity examined.
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