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M. K. thanks Karlsruhe Institute of Technology, Land Baden-Wurttemberg and DFG (CRC 1573, project C3) for financial support in constructing, testing and running the He-TAG machine and for funding of a Cyclic IMS (Art. 91b GG). A. S. acknowledges support by the state of Baden-Wurttemberg through bwHPC and the German Research Foundation (DFG) through Grant No. INST 40/575-1 FUGG (JUSTUS 2 cluster). We thank Regina Fischer for the assistance in obtaining solution spectra. F. S. and S. G. thank the support of ICSC - Centro Nazionale di Ricerca in High Performance Computing, Big Data and Quantum Computing, funded by European Union - NextGenerationEU - PNRR, Missione 4 Componente 2 Investimento 1.4. S. G. holds a FNRS Charge' de Recherches and acknowledges LUCIA Tier-1 supercomputer and the Walloon Region.

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Cerezo, JavierCorresponding Author

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Article

Influence of symmetry breaking on the absorption spectrum of crystal violet: from isolated cations at 5 K to room temperature solutions

Publicated to:PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 26 (45): 28514-28524 - 2024-11-01 26(45), DOI: 10.1039/d4cp03825h

Authors: Schäfer, A.; Giannini, S.; Strelnikov, D.; Mohr, T.; Santoro, F.; Cerezo, J.; Kappes, M.M.

Affiliations

Karlsruhe Inst Technol KIT, Inst Nanotechnol, D-76311 Karlsruhe, Germany - Author
Karlsruhe Inst Technol KIT, Inst Phys Chem, D-76131 Karlsruhe, Germany - Author
Natl Res Council ICCOM CNR, Inst Chem Organometall Cpds, I-56124 Pisa, Italy - Author
Univ Autonoma Madrid, Dept Quim, Madrid 28049, Spain - Author
Univ Autonoma Madrid, Inst Adv Res Chem Sci IAdChem, Madrid 28049, Spain - Author
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Abstract

We report the resolution of a long-standing puzzle in molecular spectroscopy: the origin of the shoulder in the room temperature solution absorption spectrum of crystal violet (CV) - an archetypal cationic triphenylmethane dye. This was achieved by comparing experimental and theoretical results for CV in solution at room temperature and as an isolated cation in gas-phase at 5 K. The two lowest energy electronically excited states involved in the visible region absorption are degenerate and coupled via a Jahn-Teller (JT) mechanism involving phenyl torsions, making CV particularly sensitive to environmental perturbations. The shoulder is absent in the low-temperature isolated cation spectrum, and vibronic simulations based on time dependent density functional theory (TD-DFT) indicate negligible JT effects under these conditions. Combining vibronic simulations with molecular dynamics, demonstrates that in water and toluene solution at room temperature the shoulder arises mainly from an intermolecular, Jahn-Teller-like symmetry-breaking effect induced by the fluctuating electrostatic potential of the disordered solvent environment, rather than from molecular distortions.

Keywords

DispersionDynamicsIon mobilityMoleculeSolvationSolvent

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal PHYSICAL CHEMISTRY CHEMICAL PHYSICS due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position 100/178, thus managing to position itself as a Q1 (Primer Cuartil), in the category Chemistry, Physical.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2025-06-13:

  • Scopus: 1

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-06-13:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 1 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

    It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

    • The work has been submitted to a journal whose editorial policy allows open Open Access publication.

    Leadership analysis of institutional authors

    This work has been carried out with international collaboration, specifically with researchers from: Germany; Italy.

    the author responsible for correspondence tasks has been CEREZO BASTIDA, JAVIER.