THEORETICAL-MODEL OF SOLVATED LITHIUM DIENEDIOLATES OF METHYL-SUBSTITUTED 2-BUTENOIC ACIDS

Authors
DOMINGO LR GIL S MESTRES R PICHER MT
Citation
Lr. Domingo et al., THEORETICAL-MODEL OF SOLVATED LITHIUM DIENEDIOLATES OF METHYL-SUBSTITUTED 2-BUTENOIC ACIDS, Tetrahedron, 52(33), 1996, pp. 11105-11112
Citations number
30
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Tetrahedron → ACNP
ISSN journal
00404020
Volume
52
Issue
33
Year of publication
1996
Pages
11105 - 11112
Database
ISI
SICI code
0040-4020(1996)52:33<11105:TOSLDO>2.0.ZU;2-P
Abstract
The structures of lithium dienediolates of methyl substituted 2-buteno ic acids in ether solution have been studied at PM3 semiempirical leve l by means of two approaches: the continuum model and the implicit sol vation. This study reveals the importance of including three ether mol ecules for each lithium atom to obtain structures for these species th at are in good agreement with the chemical reactivity and C-13 NMR spe ctral data. Copyright (C) 1996 Elsevier Science Ltd