Complete 1H and 13C NMR signal assignments and chemical shift calculations of four 1,2,4-oxadiazole-based light-emitting liquid crystals

被引：10

作者：

Silva, Ricardo O. ^{[1
]}

Neves Filho, Ricardo A. W. ^{[1
,2
]}

Azevedo, Rodrigo ^{[1
]}

Srivastava, Rajendra M. ^{[1
]}

Gallardo, Hugo ^{[2
]}

机构：

[1] Univ Fed Pernambuco, Dept Quim Fundamental, BR-50740540 Recife, PE, Brazil

[2] Univ Fed Santa Catarina, Dept Quim, Florianopolis, SC, Brazil

来源：

STRUCTURAL CHEMISTRY | 2010年 / 21卷 / 03期

关键词：

Liquid crystals; 1,2,4-Oxadiazole; Spectroscopy; Chemical shift calculations; 1,3,4-OXADIAZOLE DERIVATIVES; GIAO CALCULATIONS; SPECTROSCOPY; DEVICE;

D O I：

10.1007/s11224-009-9576-z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this article, we describe the complete H-1 and C-13 NMR signal assignments of four 1,2,4-oxadiazoles possessing light-emitting liquid crystal properties. These results were obtained by using one- and two-dimensional NMR techniques as well as GIAO (PCM) calculations at B3LYP/6-311++G(d,p) level for compounds 1 and 2a-d. The computed values are in good agreement with the ones obtained experimentally. In addition, some previously unexplained thermotropic features of compounds 2a-d could be clarified with the help of the geometry optimization calculations carried out by us.

引用

页码：485 / 494

页数：10

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