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Rearrangements in model peptide-type radicals via intramolecular hydrogen-atom transfer

Date

2006

Authors

Moran, Damian
Jacob, Rebecca
Wood, Geoffrey P F
Coote, Michelle
Davies, Michael J
O'Hair, Richard A J
Easton, Christopher
Radom, Leo

Journal Title

Journal ISSN

Volume Title

Publisher

Wiley-VCH Verlag GMBH

Abstract

Intramolecular H-atom transfer in model peptide-type radicals was investigated with high-level quantum-chemistry calculations. Examination of 1,2-, 1,3-, 1,5-, and 1,6[C ↔ N]-H shifts, 1,4- and 1,7[C ↔ C]-H shifts, and 1,4[N ↔ N]-H shifts (Scheme 1)

Description

Keywords

Keywords: Hydrogen atom transfer; Quantum chemistry; Radical geometries; Thermochemistry; Computational geometry; Cost effectiveness; Free radicals; Optimization; Probability density function; Reaction kinetics; Structure (composition); Amino acids; peptide derivat

Citation

Source

Helvetica Chimica Acta

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1002/hlca.200690210

Restricted until

2037-12-31