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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書誌詳細

出版年:	Molecules
主要な著者:	César A. N. Catalán, Licínia L. G. Justino, Rui Fausto, Gulce O. Ildiz, Silvia Antonia Brandán
フォーマット:	論文
言語:	英語
出版事項:	MDPI AG 2025-08-01
主題:	alizarin red S molecular and electronic structure harmonic force fields vibrational analysis DFT calculations
オンライン･アクセス:	https://www.mdpi.com/1420-3049/30/15/3286