Theoretical model of solvated lithium dienediolates of methyl substituted 2-butenoic acids

被引：15

作者：

Domingo, LR

Gil, S

Mestres, R

Picher, MT

机构：

[1] Depto. de Química Organica, Universitat de València, 46100-Burjassot, València

来源：

TETRAHEDRON | 1996年 / 52卷 / 33期

关键词：

D O I：

10.1016/0040-4020(96)00627-8

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The structures of lithium dienediolates of methyl substituted 2-butenoic acids in ether solution have been studied at PM3 semiempirical level by means of two approaches: the continuum model and the implicit solvation. This study reveals the importance of including three ether molecules for each lithium atom to obtain structures for these species that are in good agreement with the chemical reactivity and C-13 NMR spectral data. Copyright (C) 1996 Elsevier Science Ltd

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页码：11105 / 11112

页数：8

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