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A molecular orbital study of protonation. Geometry and basis set dependence of computed proton affinities

✍ Scribed by Janet E. Del Bene

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 380 KB
Volume: 55
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)87009-2

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✦ Synopsis

this study, an evaluation has been made of the performance of the minimal STO-3G and the extended 4-3 iG basis sets, and of the effect of the rigid monomer r&riction in the calculation of the relative proton affinities of the bases H2C0, CH&HO, and HCOOH. The best agreement between the computed and the experimental relative proton affinities of these bases has been found when the computed proton affnities are determined from the energies of fully optimized structures with the 4-31G basis set It has been concluded that this approach, full geometry optimization of bases and ions with the 4-31G basis set, is required for generally reliable predictions of relative proton affinities. A possiilealtemative approach has been suggested, and found to reproduce the relative proton af&lties of these carbonyl compounds.

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