Ab Initio Study of the
SN1Ar and SN2Ar Reactions of Benzenediazonium Ion
with Water. On the Conception of "Unimolecular Dediazoniation" in
Wu and Rainer Glaser*
Department of Chemistry
Columbia, Missouri, 65211 (USA)
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Figure 1. Molecular models of the stationary
minima structures relevant to the benzenediazonium ion hydrolysis
structures of benzenediazonium ion (RHF, MP2(full), B3LYP),
protonated phenol (RHF, MP2(full), B3LYP),
phenyl cation (RHF, MP2(full) B3LYP),
pre-coordination complex (RHF, MP2(full), B3LYP),
and post-coordination complex (RHF, MP2(full), B3LYP).
Transition state structures involved in the hydrolysis of benzenediazonium
The structures of transition state of the bimolecular pathway TS1a and TS1b determined at RHF/6-31G**,
TS2a and TS2b (transition
vector animation) determined at MP2(full)/6-31G**, and
TS3a, TS1b and TS3c
determined at B3LYP/6-31G**.