Regulating the NLO response of anthraquinone-supported thiourea-linked crown ether macrocycle by introducing metal cations: A DFT study

IF 2.4 Q3 Computer Science

Journal of Theoretical & Computational Chemistry Pub Date : 2020-07-04 DOI:10.1142/s0219633620500170

Yao Yao, Jin-Ting Ye, Xiang Li, Y. Zhang, Sinan Zhu, Y. Qiu

引用次数: 2

Abstract

Recently, an anthraquinone-supported thiourea group linking a 1-aza-18-crown-6 macrocycle L has been the subject of extensive attention due to the perfect affinity towards metal cations. This work ...

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引入金属阳离子调节蒽醌负载硫脲连接冠醚大环的非线性光学响应：DFT研究

最近，连接1-氮杂-18-冠-6大环L的蒽醌负载的硫脲基团由于其对金属阳离子的完美亲和力而受到广泛关注。这项工作。。。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Theoretical & Computational Chemistry 化学-化学综合

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

3 months

期刊介绍： The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.