Inverse theoretical spectroscopy via Monte Carlo sampling: From spectra to ensembles of molecular conformations
- 1Institute of Physical and Theoretical Chemistry, Technische Universität Braunschweig, Gaußstr. 17, Braunschweig, Germany, 38106
Abstract
A molecule’s structure determines its spectroscopic properties, and vice versa, molecular spectra are indispensable for elucidating its three-dimensional structure. Here, we present a Monte Carlo sampling scheme for generating an ensemble of molecular structures that is compatible with an ensemble of spectra around a given reference spectrum. By analyzing this spectrally-constrained ensemble, we can determine which structural changes are compatible with the given reference spectrum. By constraining the spectrum only in selected windows, a more fine-grained analysis of selected spectral features becomes possible. We explore our spectral Monte Carlo sampling method for the dye molecule DFHBI, considering its electronic excitation spectrum. We find that the conformational space of molecular structures with similar spectra is vast, and we identify high-energy distorted structures whose spectra closely match that of the ground-state structure. Our method provides a novel, ensemble-based perspective on the inverse mapping from spectra to molecular structures.
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BibTeX
@misc{tsvetaev2026inverse,
title = {{Inverse theoretical spectroscopy via Monte Carlo sampling: From spectra to ensembles of molecular conformations}},
author = {Erik Tsvetaev and Christoph R. Jacob},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15005578/v3},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15005578/v3},
note = {CC BY},
}
RIS
TY - UNPB
TI - Inverse theoretical spectroscopy via Monte Carlo sampling: From spectra to ensembles of molecular conformations
AU - Erik Tsvetaev
AU - Christoph R. Jacob
PY - 2026
DA - 2026/10/22
PB - ChemRxiv
DO - 10.26434/chemrxiv.15005578/v3
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15005578/v3
AB - A molecule’s structure determines its spectroscopic properties, and vice versa, molecular spectra are indispensable for elucidating its three-dimensional structure. Here, we present a Monte Carlo sampling scheme for generating an ensemble of molecular structures that is compatible with an ensemble of spectra around a given reference spectrum. By analyzing this spectrally-constrained ensemble, we can determine which structural changes are compatible with the given reference spectrum. By constraining the spectrum only in selected windows, a more fine-grained analysis of selected spectral features becomes possible. We explore our spectral Monte Carlo sampling method for the dye molecule DFHBI, considering its electronic excitation spectrum. We find that the conformational space of molecular structures with similar spectra is vast, and we identify high-energy distorted structures whose spectra closely match that of the ground-state structure. Our method provides a novel, ensemble-based perspective on the inverse mapping from spectra to molecular structures.
ER -