本文主要研究内容
作者郑文轩,王德利,张宇模（2019）在《Spectroscopic Properties of Methyl Ketone Bridged Electrochromic Materials: a Quantum Chemical and Experimental Study》一文中研究指出：Tuning accurately the color of electrochromic materials has been considered as a crucial step to achieve successful electrochromic display. In this paper, the effect of substitution on the color of methyl ketone bridged electrochromic materials has been investigated systematically by experimental and TDDFT methods. By screening 15 functional and 11 basis sets, a statistical method based on M052 X data is developed to estimate the maximum absorption wavelengths(λmax) of electrochromic materials, based on analyzing λmax of 18 molecules. For methyl ketone bridged electrochromic materials, the color from yellow to green and λmax from 400 to 690 nm can be adjusted by electron-withdrawing functional group on Ar2 and electron-donating functional group on Ar1. This work not only exhibits the suitable method to predict the maximum absorption wavelength and color of electrochromic materials, but also inspires and accelerates further development of electrochromic materials for future displays.
Abstract
Tuning accurately the color of electrochromic materials has been considered as a crucial step to achieve successful electrochromic display. In this paper, the effect of substitution on the color of methyl ketone bridged electrochromic materials has been investigated systematically by experimental and TDDFT methods. By screening 15 functional and 11 basis sets, a statistical method based on M052 X data is developed to estimate the maximum absorption wavelengths(λmax) of electrochromic materials, based on analyzing λmax of 18 molecules. For methyl ketone bridged electrochromic materials, the color from yellow to green and λmax from 400 to 690 nm can be adjusted by electron-withdrawing functional group on Ar2 and electron-donating functional group on Ar1. This work not only exhibits the suitable method to predict the maximum absorption wavelength and color of electrochromic materials, but also inspires and accelerates further development of electrochromic materials for future displays.
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论文作者分别是来自Chinese Journal of Structural Chemistry的郑文轩,王德利,张宇模，发表于刊物Chinese Journal of Structural Chemistry2019年04期论文，是一篇关于,Chinese Journal of Structural Chemistry2019年04期论文的文章。本文可供学术参考使用，各位学者可以免费参考阅读下载，文章观点不代表本站观点，资料来自Chinese Journal of Structural Chemistry2019年04期论文网站，若本站收录的文献无意侵犯了您的著作版权，请联系我们删除。