Reactivity in molecular crystals: radical formation in chiral phosphorus compounds

O.M. Aagaard, R.A.J. Janssen, B.F.M. Waal, de, H.M. Buck

Research output: Contribution to journalArticleAcademicpeer-review

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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 [1].
Original languageEnglish
Pages (from-to)39-43
JournalHeteroatom Chemistry
Issue number1
Publication statusPublished - 1991


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