Tailored anharmonic–harmonic vibrational profiles for fluorescent biomarkers

Minh, Nghia Nguyen Thi; König, Carolin

doi:10.1039/d2cp01486f

Phys. Chem. Chem. Phys.

2022

DOI: 10.1039/d2cp01486f

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Tailored anharmonic–harmonic vibrational profiles for fluorescent biomarkers

Nghia Nguyen Thi Minh

Carolin König

Abstract: Combination of Franck–Condon factors from reduced-space anharmonic vibrational wave functions with an harmonic description of the remaining vibrational space enables accurate, yet feasible computation of vibrational line shapes of fluorescent dyes.

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Cited by 2 publications

References 66 publications

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The role of microenvironments on computed vibrationally‐resolved emission spectra: The case of oxazines

Nguyen Thi Minh,

König

2024

J Comput Chem

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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.

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The role of microenvironments on computed vibrationally‐resolved emission spectra: The case of oxazines

Nguyen Thi Minh,

König

2024

J Comput Chem

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Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

Brüggemann

Wolter

Jacob

2022

The Journal of Chemical Physics

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Computational protocols for the simulation of two-dimensional infrared (2D IR) spectroscopy usually rely on vibrational exciton models which require an empirical parameterization. Here, we present an efficient quantum-chemical protocol for predicting static 2D IR spectra that does not require any empirical parameters. For the calculation of anharmonic vibrational energy levels and transition dipole moments, we employ the localized-mode vibrational self-consistent field (L-VSCF)/vibrational configuration interaction (L-VCI) approach previously established for (linear) anharmonic theoretical vibrational spectroscopy [P. T. Panek and C. R. Jacob, ChemPhysChem 15, 3365–3377 (2014)]. We demonstrate that with an efficient expansion of the potential energy surface using anharmonic one-mode potentials and harmonic two-mode potentials, 2D IR spectra of metal carbonyl complexes and dipeptides can be predicted reliably. We further show how the close connection between L-VCI and vibrational exciton models can be exploited to extract the parameters of such models from those calculations. This provides a novel route to the fully quantum-chemical parameterization of vibrational exciton models for predicting 2D IR spectra.

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Tailored anharmonic–harmonic vibrational profiles for fluorescent biomarkers

Abstract: Combination of Franck–Condon factors from reduced-space anharmonic vibrational wave functions with an harmonic description of the remaining vibrational space enables accurate, yet feasible computation of vibrational line shapes of fluorescent dyes.

Cited by 2 publications

References 66 publications

The role of microenvironments on computed vibrationally‐resolved emission spectra: The case of oxazines

The role of microenvironments on computed vibrationally‐resolved emission spectra: The case of oxazines

Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

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