TY - JOUR
T1 - Reactivity in molecular crystals: radical formation in chiral phosphorus compounds
AU - Aagaard, O.M.
AU - Janssen, R.A.J.
AU - Waal, de, B.F.M.
AU - Buck, H.M.
PY - 1991
Y1 - 1991
N2 - 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].
AB - 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].
U2 - 10.1002/hc.520020106
DO - 10.1002/hc.520020106
M3 - Article
VL - 2
SP - 39
EP - 43
JO - Heteroatom Chemistry
JF - Heteroatom Chemistry
SN - 1042-7163
IS - 1
ER -