ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Proton affinities (PAs) of a series of phosphorous compounds bearing the phosphoryl function have been calculated using AM1 and PM3, as well as lithium-cation affinities (LCAs) using the recent PM3 lithium parametrization. Sulfonyl derivatives PAs and LCAs have been also calculated using PM3. The Li+ cation can be bonded in a “chelate” form with the two oxygens of the sulfonyl group. Nevertheless, the “linear” adduct, with the lithium-oxygen bond collinear with one of the S=O bonds, is more stable. This is confirmed by ab initio calculations on Me2SO2—Li+ adducts. © 1996 John Wiley & Sons, Inc.
Zusätzliches Material:
10 Tab.
Materialart:
Digitale Medien
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