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PM3 semiempirical calculations of lithium-cation and proton affinities for XYZPO and XYSO2 compounds (1996)

Gal, Jean-François ; Koppel, Ilmar ; Kurg, Riho ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 59 (1996), S. 409-420

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 10 Tab.

Type of Medium: Electronic Resource

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