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Structural and Vibrational Characterizations of Alizarin Red S

In this work, the structures of the isolated anion and anhydrous and monohydrated sodium salts of alizarin red S (ARS) have been theoretically investigated within the density functional theory framework (B3LYP/6-311++G** calculations). The combination of calculations with the scaled quantum mechanic...

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Principais autores: César A. N. Catalán, Licínia L. G. Justino, Rui Fausto, Gulce O. Ildiz, Silvia Antonia Brandán
Formato: Artigo
Idioma:Inglês
Publicado: MDPI AG 2025-08-01
Series:Molecules
Assuntos:
alizarin red S
molecular and electronic structure
harmonic force fields
vibrational analysis
DFT calculations
Acceso en liña:https://www.mdpi.com/1420-3049/30/15/3286
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