Details
| Original language | English |
|---|---|
| Pages (from-to) | 2232-2241 |
| Number of pages | 10 |
| Journal | Journal of computational chemistry |
| Volume | 45 |
| Issue number | 26 |
| Publication status | Published - 8 Aug 2024 |
Abstract
Oxazine dyes act as reporters of their near environment by the response of their fluorescence spectra. At the same time, their fluorescence spectra exhibit a pronounced vibrational progression. In this work, we computationally investigate the impact of near-environment models consisting of aggregated water as well as betaine molecules on the vibrational profile of fluorescence spectra of different oxazine derivatives. For aggregated betaine and a water molecule located above the plane of the dyes, we observe a distinct modification of the vibrational profile, which is more pronounced than the effect of a continuum description of a solvent environment. Our analysis shows that this effect cannot be explained by a pure change in the electronic structure, but that also vibrational degrees of freedom of the environment can be decisive for the vibrational profile and should, hence, not generally be neglected.
Keywords
- microenvironment, oxazine, vibrational profile, vibronic spectra
ASJC Scopus subject areas
- Chemistry(all)
- Mathematics(all)
- Computational Mathematics
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In: Journal of computational chemistry, Vol. 45, No. 26, 08.08.2024, p. 2232-2241.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The role of microenvironments on computed vibrationally-resolved emission spectra
T2 - The case of oxazines
AU - Nguyen Thi Minh, Nghia
AU - König, Carolin
N1 - Publisher Copyright: © 2024 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.
PY - 2024/8/8
Y1 - 2024/8/8
N2 - Oxazine dyes act as reporters of their near environment by the response of their fluorescence spectra. At the same time, their fluorescence spectra exhibit a pronounced vibrational progression. In this work, we computationally investigate the impact of near-environment models consisting of aggregated water as well as betaine molecules on the vibrational profile of fluorescence spectra of different oxazine derivatives. For aggregated betaine and a water molecule located above the plane of the dyes, we observe a distinct modification of the vibrational profile, which is more pronounced than the effect of a continuum description of a solvent environment. Our analysis shows that this effect cannot be explained by a pure change in the electronic structure, but that also vibrational degrees of freedom of the environment can be decisive for the vibrational profile and should, hence, not generally be neglected.
AB - Oxazine dyes act as reporters of their near environment by the response of their fluorescence spectra. At the same time, their fluorescence spectra exhibit a pronounced vibrational progression. In this work, we computationally investigate the impact of near-environment models consisting of aggregated water as well as betaine molecules on the vibrational profile of fluorescence spectra of different oxazine derivatives. For aggregated betaine and a water molecule located above the plane of the dyes, we observe a distinct modification of the vibrational profile, which is more pronounced than the effect of a continuum description of a solvent environment. Our analysis shows that this effect cannot be explained by a pure change in the electronic structure, but that also vibrational degrees of freedom of the environment can be decisive for the vibrational profile and should, hence, not generally be neglected.
KW - microenvironment
KW - oxazine
KW - vibrational profile
KW - vibronic spectra
UR - http://www.scopus.com/inward/record.url?scp=85195203163&partnerID=8YFLogxK
U2 - 10.1002/jcc.27385
DO - 10.1002/jcc.27385
M3 - Article
AN - SCOPUS:85195203163
VL - 45
SP - 2232
EP - 2241
JO - Journal of computational chemistry
JF - Journal of computational chemistry
SN - 0192-8651
IS - 26
ER -