Electronic structures and solvent effects of unsymmetrical neo-confused porphyrin: DFT and TDDFT-IEFPCM investigations
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- 作者：Hong-Yu Caoa ; b ; Duan-Hui Sia ; Qian Tangb ; Xue-Fang Zhengb ; dlxfzheng@126.com" class="auth_mail" title="E-mail the corresponding author ; Ce Haoa ; haoce@dlut.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Neo-confused porphyrin ; C&ndash ; N exchange strategy ; Absorption spectra ; Solvent effect ; Density functional theory
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 April 2016
- 年：2016
- 卷：1081
- 期：Complete
- 页码：18-24
- 全文大小：1880 K
文摘
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Introducing the carbon–nitrogen-swap strategy onto the porphyrin skeleton effectively varied the multi-band photon absorption.
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The unsymmetrical neo-confused porphyrin (NeoCP) and Ni coordinated NeoCP showed broader and better visible light absorption capacity.
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The light absorption performance of NeoCP derivatives varied in different polarity solvents.