Premium
PM3 semiempirical calculations of lithium‐cation and proton affinities for XYZPO and XYSO 2 compounds
Author(s) -
Gal JeanFrançois,
Koppel Ilmar,
Kurg Riho,
Maria PierreCharles
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)59:5<409::aid-qua5>3.0.co;2-1
Subject(s) - chemistry , affinities , lithium (medication) , adduct , proton affinity , sulfonyl , computational chemistry , proton , ab initio , density functional theory , stereochemistry , ion , organic chemistry , medicine , alkyl , physics , protonation , quantum mechanics , endocrinology
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 SO bonds, is more stable. This is confirmed by ab initio calculations on Me 2 SO 2 Li + adducts. © 1996 John Wiley & Sons, Inc.