Part 5 in the Series "Nucleophilic Additions to Heterocumulenes." Synergism of Catalysis and Reaction Center Rehybridization in Nucleophilic Additions to Cumulenes: The One-, Two- and Three-Water Hydrolyses of Carbodiimide and Methyleneimine.

Michael Lewis and Rainer Glaser

Department of Chemistry
University of Missouri-Columbia
Columbia, Missouri, 65211 (USA)

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Four Reaction Paths for the Three-Water Hydrolysis of the Parent Carbodiimide (HN=C=NH)

IRC Path #1 From van der Waals Precoordination Complex A, Through the Z-Transition State, and onto the Z-Product. Ab Initio Theoretical Level: MP2(full)/6-31G*

IRC Path #2 From van der Waals Precoordination Complex B, Through the Z-Transition State, and onto the Z-Product. Ab Initio Theoretical Level: MP2(full)/6-31G*

IRC Path #3 From van der Waals Precoordination Complex B, Through the E-Transition State, and onto the E-Product. Ab Initio Theoretical Level: MP2(full)/6-31G*

IRC Path #4 From van der Waals Precoordination Complex A, Through the E-Transition State, and onto the E-Product. Ab Initio Theoretical Level: MP2(full)/6-31G*