Tuning the optical properties of BODIPY dyes by N-rich heterocycle conjugation using a combined synthesis and computational approach

Jean Michel Merkes; Tobias Ostlender; Fufang Wang; Fabian Kiessling; Haitao Sun; Srinivas Banala

doi:10.1039/d1nj01847g

Tuning the optical properties of BODIPY dyes by N-rich heterocycle conjugation using a combined synthesis and computational approach

Jean Michel Merkes
, Tobias Ostlender
, Fufang Wang
, Fabian Kiessling
, Haitao Sun^*
, Srinivas Banala

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

The increased number of N-atoms induced a blueshift in absorption and a gain in fluorescence quantum yield, from 750 nm and ∼0% for pyrrole to 635 nm and ∼40% for triazole, respectively. DFT calculations indicated a decrease in HOMO energy levels with the increased number of N-atoms without affecting the LUMO levels, thereby causing the observed blueshift.

Original language	English
Pages (from-to)	19641-19645
Number of pages	5
Journal	New Journal of Chemistry
Volume	45
Issue number	42
DOIs	https://doi.org/10.1039/d1nj01847g
State	Published - 14 Nov 2021
Externally published	Yes

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title = "Tuning the optical properties of BODIPY dyes by N-rich heterocycle conjugation using a combined synthesis and computational approach",

abstract = "The increased number of N-atoms induced a blueshift in absorption and a gain in fluorescence quantum yield, from 750 nm and ∼0\% for pyrrole to 635 nm and ∼40\% for triazole, respectively. DFT calculations indicated a decrease in HOMO energy levels with the increased number of N-atoms without affecting the LUMO levels, thereby causing the observed blueshift.",

author = "Merkes, \{Jean Michel\} and Tobias Ostlender and Fufang Wang and Fabian Kiessling and Haitao Sun and Srinivas Banala",

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AU - Merkes, Jean Michel

AU - Ostlender, Tobias

AU - Wang, Fufang

AU - Kiessling, Fabian

AU - Sun, Haitao

AU - Banala, Srinivas

PY - 2021/11/14

Y1 - 2021/11/14

N2 - The increased number of N-atoms induced a blueshift in absorption and a gain in fluorescence quantum yield, from 750 nm and ∼0% for pyrrole to 635 nm and ∼40% for triazole, respectively. DFT calculations indicated a decrease in HOMO energy levels with the increased number of N-atoms without affecting the LUMO levels, thereby causing the observed blueshift.

AB - The increased number of N-atoms induced a blueshift in absorption and a gain in fluorescence quantum yield, from 750 nm and ∼0% for pyrrole to 635 nm and ∼40% for triazole, respectively. DFT calculations indicated a decrease in HOMO energy levels with the increased number of N-atoms without affecting the LUMO levels, thereby causing the observed blueshift.

UR - https://www.scopus.com/pages/publications/85118626174

U2 - 10.1039/d1nj01847g

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M3 - 文章

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JO - New Journal of Chemistry

JF - New Journal of Chemistry

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ER -

Tuning the optical properties of BODIPY dyes by N-rich heterocycle conjugation using a combined synthesis and computational approach

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