Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 327, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2020.114882
Keywords
Second-order NLO property; DFT; Push-pull complex; Transition energy
Funding
- National Science Foundation of China (NSFC) [21473026]
- Science and Technology Development Planning of Jilin Province [20140101046JC]
- China Postdoctoral Science Foundation [2014_M560227]
- Thirteen Five-Year Sci-tech Research Guideline of the Education Department of Jilin Province, China
Ask authors/readers for more resources
In this study, a family of hydrazone-based photochromic derivatives with hydrazone switching and phenyl groups were analyzed using DFT methods to form two isomers under light induction. It was found that Z-type complexes exhibited stronger second-order NLO responses compared to E-type complexes, and push-pull complex 4 showed potential as NLO materials with larger beta(tot) values. The interaction between donor and acceptor groups via intramolecular charge transition dominated the nonlinear optical activity of the compounds.
A family of hydrazone-based photochromic derivatives consisting a hydrazone switching and phenyl groups with R-1 and R-2 (R = H, -NO2 and -NMe2) can be induced by light to form two isomers (Z-type and E-type). In this paper, we discussed detailedly the impacts of structural change on UV-Vis absorption spectra, electronic transition properties and the first hyperpolarizability (beta(tot)) by using density functional theory (DFT) methods. The calculation results showed that second-order NLO responses of Z-type complexes are stronger than that of corresponding E-type complexes due to the red-shift of absorption spectra, the smaller electronic transition energy (Delta E-ge) and the narrower energy band gap (E-gap) of frontier molecular orbital. Furthermore, the push-pull complexes 4 may be potential NLO materials due to the larger beta(tot) values, for example, the beta(tot) values of 4Z and 4E are 1.6 x 10(4) a.u. and 9.3 x 10(3) a.u., respectively. It is that the donor (D) and acceptor (A) groups are dominated by the interaction of D and A group via intramolecular charge transition (CT). We hope that this research will introduce a new relation between the structure and the photochromic nonlinear optical activity. (C) 2020 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available