Reproducing the solvatochromism of merocyanines by PCM Calculations

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148-Reproducing the Solvatochromism.pdf (1.7 MB)

Date

2024

Document type

Artículo

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Investigación
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Authors

Aracena Astudillo, Andrés Osvaldo., Caroli Rezende, Marcos., Pizarro, Sebastián

Faculty

Facultad de Medicina Veterinaria y Agronomía

Publisher

MDPI

URI

http://repositorio.udla.cl/xmlui/handle/udla/1761, https://www.mdpi.com/journal/molecules

DOI

10.3390/molecules29174103

Keywords

Fukui electrophilic function, Merocyanines, PCM calculations, Solvent effects, Types of solvatochromism

Citation

Molecules, 29(17), 10 p.

Extent

10 páginas
1.696Mb

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...

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