Substitution effects on NIR-absorbing Perylene Diimide based on DFT calculation
Publication type: Journal Article
Publication date: 2019-07-01
scimago Q1
wos Q1
SJR: 0.758
CiteScore: 6.7
Impact factor: 5.4
ISSN: 13877003, 18790259
Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
Two novel PDI derivatives with bay area functionalization and thionation of the carbonyls, respectively, were designed and their absorption was evaluated by DFT calculation, which predicted to be in the NIR region that is desired for potential application. The effect of the substitutions on the band gap (BG) narrowing and spectral shift was disclosed accordingly. In particular, electron donating group decorated at the bay positions mainly causes HOMO energy level rise up, while thionation contributes greatly to decreased LUMO energy. The significance of imine group for bay functionalization was also clarified, which is essential to the formation of conjugation between substituents and PDI framework to shift LUMO positively.
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Total citations:
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Citations from 2024:
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GOST
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Li H., Meng J., Sun X. Substitution effects on NIR-absorbing Perylene Diimide based on DFT calculation // Inorganic Chemistry Communication. 2019. Vol. 105. pp. 194-198.
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Li H., Meng J., Sun X. Substitution effects on NIR-absorbing Perylene Diimide based on DFT calculation // Inorganic Chemistry Communication. 2019. Vol. 105. pp. 194-198.
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TY - JOUR
DO - 10.1016/j.inoche.2019.04.044
UR - https://doi.org/10.1016/j.inoche.2019.04.044
TI - Substitution effects on NIR-absorbing Perylene Diimide based on DFT calculation
T2 - Inorganic Chemistry Communication
AU - Li, Haining
AU - Meng, Jiao
AU - Sun, Xuan
PY - 2019
DA - 2019/07/01
PB - Elsevier
SP - 194-198
VL - 105
SN - 1387-7003
SN - 1879-0259
ER -
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@article{2019_Li,
author = {Haining Li and Jiao Meng and Xuan Sun},
title = {Substitution effects on NIR-absorbing Perylene Diimide based on DFT calculation},
journal = {Inorganic Chemistry Communication},
year = {2019},
volume = {105},
publisher = {Elsevier},
month = {jul},
url = {https://doi.org/10.1016/j.inoche.2019.04.044},
pages = {194--198},
doi = {10.1016/j.inoche.2019.04.044}
}