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Theoretical studies of the K+ affinities of bases: a comparison of K+ and Li+ affinities

✍ Scribed by Peter Kollman

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
514 KB
Volume
55
Category
Article
ISSN
0009-2614

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✦ Synopsis

We have carrkd out ab initio calculations on interactions of K'affinities of somc amines, alcohols, ethers, cyanides and amides to try to understand substituent effects on K*affinities as weil as fhe differences beiween K*and Waffinities. The caiculated methyl substituent effect on K+affïnities is in dïsagreement with experiment, in contrzt to the Li*affïnities. The Ukely source of this disagreemcnt is either the ïnadequacy of a 'double zeta" basis to correctly represent the polarization energy or to the fact that these SCF calculations do nat include dispersion sttraction.

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