A theoretical study on the basicity of carbonyl compounds in CCl4

被引：3
|
作者：
Carrasco, N [1 ]
González-Nilo, F [1 ]
Rezende, MC [1 ]
机构：
[1] Univ Santiago Chile, Fac Quim & Biol, Santiago, Chile
来源：
TETRAHEDRON | 2002年 / 58卷 / 25期
关键词：
carbonyl compounds; basicity; DFT calculations;
D O I：
10.1016/S0040-4020(02)00457-X
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The basicity of 21 carbonyl compounds, measured in CCl4 in the presence of 4-fluorophenol as reference, was interpreted in terms of two theoretical descriptors, the global energy of protonation DeltaE and the charge variation on the oxygen atom Deltaq(o), calculated with a hybrid DFT method (B3LYP/6-31G(d)). (C) 2002 Elsevier Science Ltd. All rights reserved.
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页码：5141 / 5145
页数：5
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