Article
Version 1
This version is not peer-reviewed
Reproducing the Solvatochromism of Merocyanines by PCM Calculations
Version 1
: Received: 6 August 2024 / Approved: 7 August 2024 / Online: 7 August 2024 (14:03:02 CEST)
How to cite: Aracena, A.; Rezende, M. C.; Pizarro, S. Reproducing the Solvatochromism of Merocyanines by PCM Calculations. Preprints 2024, 2024080514. https://doi.org/10.20944/preprints202408.0514.v1 Aracena, A.; Rezende, M. C.; Pizarro, S. Reproducing the Solvatochromism of Merocyanines by PCM Calculations. Preprints 2024, 2024080514. https://doi.org/10.20944/preprints202408.0514.v1
Abstract
Polarizable continuum methods (PCM) have been widely employed for simulating solvent effects, in spite of the fact that they either ignore specific interactions in solution or only partially reproduce non-specific contributions. Examples of three solvatochromic dyes with a negative, a positive and a reverse behavior illustrate the achievements and shortcomings of PCM calculations, and the causes for their variable success. As shown with a theoretical model that rationalizes and predicts the solvatochromism of phenolate merocyanines based on structural parameters, PCM shortcomings are to be held responsible for their eventual failure in reproducing experimental data.
Keywords
merocyanines; types of solvatochromism; solvent effects; PCM calculations; Fukui electrophilic function
Subject
Chemistry and Materials Science, Theoretical Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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