期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 75, 期 11, 页码 3821-3830出版社
AMER CHEMICAL SOC
DOI: 10.1021/jo100864y
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资金
- Dreyfus Senior Mentor grant
- NSF [CHE-0233882, CHE-0840505]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [840505] Funding Source: National Science Foundation
Experimental ion pair pKs of monomeric contact ion pair lithium salts in THF from our previous studies give good correlations with ab initio calculations at the Hartree-Fock 6-31+g(d) level. PCM methods were found to be inadequate in nonpolar organic solvents, and dielectric solvation was not used in the correlations. Specific coordination or two or three ether solvent molecules with lithium was found to be satisfactory. These correlations include carboxamides, amines, dithianes, sulfones, and sulfoxides, as well as some ketones, beta-diketones, and the lithium salts of dianions.
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