We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene.
- Authors
Li, Hai-Peng; Bi, Ze-Tong; Fu, Wen-Yue; Xu, Run-Feng; Zhang, Yi; Shen, Xiao-Peng; Li, Ming-Xue; Tang, Gang; Han, Kui
- Abstract
We investigate the molecular structure, vibrational and electronic absorption spectra, and electronic hyperpolarizabilities of trans and cis isomers of 4-hydroxyazobenzene (HOAB) via density functional theory. Results show that the azo dye exhibits a high third-order nonlinear optical response and good optical transparency. Both the basis set and the functional are important influences on the results obtained when calculating the absorption spectrum and NLO response. We also study the effect of the solvent on the electronic absorption spectrum to assess the ability of the functional to reproduce the experimental spectrum in combination with a suitable solvent model. Our calculations show that the SMD model of Truhlar et al. handles the electrostatic and the non-electrostatic effects of hydrogen-bonding solvents on the absorption spectrum better than the traditional polarizable continuum model does. In addition, our results indicate that the dye trans-HOAB exhibits a high second hyperpolarizability and excellent optical transparency. Also, although the second hyperpolarizability of cis-HOAB is much lower than that of trans-HOAB, it is non-negligible when calculating the optical nonlinearity of HOAB under an optical pump. We also examine the effect of frequency dispersion on second harmonic generation. This study provides the basis for further research on the spectroscopic and nonlinear optical properties of novel azo dyes and other π-conjugated compounds.
- Subjects
NONLINEAR optics; AZOBENZENE; MOLECULAR structure; VIBRATIONAL spectra; DENSITY functional theory
- Publication
Journal of Molecular Modeling, 2017, Vol 23, Issue 3, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-017-3267-2