An ab initio study of the NMR properties (absolute shieldings and NICS) of a series of significant aromatic and antiaromatic compounds

被引：33

作者：

Alkorta, I ^{[1
]}

Rozas, I ^{[1
]}

Elguero, J ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

TETRAHEDRON | 2001年 / 57卷 / 28期

关键词：

aromaticity; antiaromaticity; annulenes; GIAO; NICS;

D O I：

10.1016/S0040-4020(01)00585-3

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The absolute shieldings of protons and the nuclear independent chemical shifts of six aromatic and antiaromatic hydrocarbons have been calculated at the GIAO/B3LYP/6-31C* level. In general, the results are in agreement with the experiment ones except in the case of 1,5,9-tridehydro[1,2]annulene 7. Three possible explanations have been tested for this compound concluding that the anomaly (similar to 14 ppm!) probably lies on the use of a DFT approach. (C) 2001 Elsevier Science Ltd. All rights reserved.

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收藏

页码：6043 / 6049

页数：7

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