Issue 10, 2000

An ab initio and MNDO-d SCF–MO computational study of the extrusion reactions of R2I–F iodine(III) via dimeric, trimeric and tetrameric transition states

Abstract

MNDO-d and ab initio RHF and B3LYP energies and geometries are reported for the reactant and transition states for F–R extrusion reactions of RR′I–F iodine(III) involving dimeric, and novel trimeric and tetrameric structures. The trimer is found to have unique properties deriving from novel transition state coordination between the reacting fluorine and the three iodines, which includes a significant decrease in the barrier to reaction compared to the monomer, dimer and tetramer.

Supplementary files

Article information

Article type
Paper
Submitted
17 Jan 2000
Accepted
07 Jul 2000
First published
24 Aug 2000

J. Chem. Soc., Perkin Trans. 2, 2000, 2158-2161

An ab initio and MNDO-d SCF–MO computational study of the extrusion reactions of R2I–F iodine(III) via dimeric, trimeric and tetrameric transition states

S. Martín-Santamaría, M. A. Carroll, V. W. Pike, H. S. Rzepa and D. A. Widdowson, J. Chem. Soc., Perkin Trans. 2, 2000, 2158 DOI: 10.1039/B000429O

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