The Hydrolysis of Benzenediazonium Ion is a Unimolecular Reaction: An ab Initio Study.

Zhengyu Wu and Rainer Glaser*

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

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Figure 1. Molecular models of the stationary structures relevant to the benzenediazonium ion hydrolysis reaction.
The structure of Benzenediazonium Ion determined at RHF/6-31G**.
The structure of Benzenediazonium Ion determined at MP2(full)/6-31G**.
The structure of Benzenediazonium Ion determined at B3LYP/6-31G**.
The structure of Protonated Phenol determined at RHF/6-31G**.
The structure of Protonated Phenol determined at MP2(full)/6-31G**.
The structure of Protonated Phenol determined at B3LYP/6-31G**.
The structure of Phenyl Cation determined at RHF/6-31G**.
The structure of Phenyl Cation determined at MP2(full)/6-31G**.
The structure of Phenyl Cation determined at B3LYP/6-31G**.
The structure of Precoordination Complex determined at RHF/6-31G**.
The structure of Precoordination Complex determined at MP2(full)/6-31G**.
The structure of Precoordination Complex determined at B3LYP/6-31G**.
The structure of Postcoordination Complex determined at RHF/6-31G**.
The structure of Postcoordination Complex determined at MP2(full)/6-31G**.
The structure of Postcoordination Complex determined at B3LYP/6-31G**.

Figure 2. Transition State Structures Relative to the Hydrolysis of Benzenediazonium Ion.
The structures of tansition state of the bimolecular pathway TS1a and TS1b determined at RHF/6-31G**.
The structures of tansition state of the bimolecular pathway TS2a and TS2b determined at MP2(full)/6-31G**.
The structures of tansition state of the bimolecular pathway TS3a, TS1b and TS3c determined at B3LYP/6-31G**.