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+affΓ―nities is
On the affinities of ammonia and water for Li+, Na+ and K+
β Scribed by H. Berthod; A. Pullman
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 351 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
The affmlbes of ammoma for Na+and K+, recently determined experunentally, have been computed by the ab uutlo SW method usmg extended polarized gauwan basis sets and shown to be satlsfactory Furthermore, the correspondmg values computed at the same level of accuracy for the three catrons LI+, Na+, K+and the two hgands NH3 and Hz0 are shown to yield the order LI+> Na+> KC for each hgand and NH3 > Hz0 for each Ion, in agreement wth evpenment An anal)s~s of the Isctors mvolved m the bmdlng provides a comastent ratlonahzatlon of these regulantles and of some observed correlations I. Introduction An mcreasmg amount of InformatIon on the gas-
π SIMILAR VOLUMES
The reactions of pro t&s with CH4, NH3, H20, Snd 02 hnve been examined by the ICR mppd ion and ion ejection methods. The reaction of HC with CH4 produces both the CHZ ion by charge transfer 2nd the CH~ ion by hydride ion abstrxtion in the ratio 2.~3, respectively. The reactions with NH3, H20, and 02