Vibrational spectra and molecular structure of 4,4′-azobis(pyridine N-oxide)

被引：7

作者：

Muniz-Miranda, M

Pergolese, B

Sbrana, G

Bigotto, A

机构：

[1] Univ Florence, Dept Chem, I-50019 Sesto Fiorentino, Firenze, Italy

[2] Univ Trieste, Dept Chem Sci, I-34127 Trieste, Italy

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2005年 / 744卷

关键词：

4,4 '-azobis(pyridine N-oxide); IR; Raman; UV-visible; DFT calculations;

D O I：

10.1016/j.molstruc.2004.11.051

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The vibrational and electron absorption spectra of 4,4'-azobis(pyridine N-oxide) have been studied with the help of density functional theory calculations to gain information on the molecular structure in solution. The molecules assume a trans-planar conformation in nonpolar solvents, with a strong conjugation between the pi electrons of the heteroaromatic rings and of the N=N double bond. In polar solvents the molecules have still a center of symmetry, but the rings are not coplanar. (c) 2005 Elsevier B.V. All rights reserved.

引用

收藏

页码：339 / 343

页数：5

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