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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