Spectroscopic and computational study of a new thiazolylazonaphthol dye 1-[(5-(3-nitrobenzyl)-1,3-thiazol-2-yl)diazenyl]naphthalen-2-ol
| Autor: | Ján Imrich, Yaroslav Bazeľ, Vasyl Sidey, Mária Vilková, Oksana V. Barabash, Orest Fedyshyn, Yurii Ostapiuk, Oleksandr Tymoshuk, Maksym Fizer |
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| Rok vydání: | 2020 |
| Předmět: |
Absorption spectroscopy
Chemistry Solvation Infrared spectroscopy Aromaticity 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Transition metal Computational chemistry Reagent Materials Chemistry Molecular orbital Physical and Theoretical Chemistry 0210 nano-technology Spectroscopy Heteronuclear single quantum coherence spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 304:112713 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2020.112713 |
| Popis: | 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. 1H, 13C, 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. |
| Databáze: | OpenAIRE |
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