THEORETICAL-MODEL OF SOLVATED LITHIUM DIENEDIOLATE OF 2-BUTENOIC ACID

被引：17

作者：

DOMINGO, LR

GIL, S

MESTRES, R

PICHER, MT

机构：

[1] Departament de Química Orgànica. Universitat de Valencia, 46100 Burjassot, Valencia

来源：

TETRAHEDRON | 1995年 / 51卷 / 26期

关键词：

D O I：

10.1016/0040-4020(95)00345-9

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A s-trans dienediolate structure has been theoretically found as a model for the solvated lithium dianion of 2-butenoic acid which is in good agreement with both its chemical reactivity and C-13 NMR spectral data. Semiempirical and ab initio calculations reveal the importance of including a discrete number of the ether solvanting molecules in the calculations of this charged species in solution, and that these ether molecules cannot be substituted by water in the calculations when a conformational equilibrium is possible.

引用

页码：7207 / 7214

页数：8

共 37 条

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