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Reactivity in molecular crystals: Radical formation in chiral phosphorus compounds

✍ Scribed by Olav M. Aagaard; René A. J. Janssen; Bas F. M. de Waal; Henk M. Buck

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 431 KB
Volume: 2
Category: Article
ISSN: 1042-7163
DOI: 10.1002/hc.520020106

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✦ Synopsis

Molecular mechanics calculations, using the AMBER program (version 3.0), are presented on the radiogenic electron-capture radical formation in the crystalline chiral organophosphorus compounds (2R,4S,5R) and (2S,4S,5R) 2-chloro-3,4-dimethyl-5-phenylphospholidine 2-sulfide (respectively 1 and 2). Geometry optimization of the corresponding radical anion structures and their respective crystal surroundings reveals an increase of the Van der Waals interactions, which is significantly larger in compound 2 than in 1. This is in good agreement with previous single-crystal ESR experiments and molecular interactions calculations without geometry optimization [l].

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