4.7 Article

Spectroscopic and computational study of a new thiazolylazonaphthol dye 1-[(5-(3-nitrobenzyl)-1,3-thiazol-2-yl)diazenyl]naphthalen-2-ol

期刊

JOURNAL OF MOLECULAR LIQUIDS
卷 304, 期 -, 页码 -

出版社

ELSEVIER
DOI: 10.1016/j.molliq.2020.112713

关键词

Azo dye; Metal complex; Spectroscopic characterization; Partial charge; Dipole moment; Aromaticity

资金

  1. Scientific Grant Agency VEGA of the Ministry of Education of the Slovak Republic
  2. Slovak Academy of Sciences [1/0033/20]
  3. International Visegrad Fund [51810283, 51910482]

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A new thiazolylazo structure, 1-[(5-(3-nitrobenzyl)-1,3-thiazol-2-yl)diazenyl]naphthalen-2-ol (NBnTAN), has been synthesized for the first time. The geometric parameters and properties of the new dye were studied using spectroscopic, DFT and semiempirical methods through the computation of different electronic descriptors (aromaticity, frontier molecular orbitals, dipole moments, partial atomic charges). The solvation effect of different organic liquids on the absorption spectra of the reagent has been studied. H-1, C-13, COSY, HSQC and HMBC NMR, UV-Vis and IR spectra were used to confirm the reagent structure. It has been shown that NBnTAN forms complex compounds with a number of transition metals, allowing the development of selective methods for the determination of these metals. (C) 2020 Elsevier B.V. All rights reserved.

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