Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis
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| Автор |
Safronov, N. E.
Kostova, I. P. Palafox, M. A. Belskaya, N. P. |
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| Тематика |
1,2,3-TRIAZOLES
CARBOXYLIC ACID DIMER FLUORESCENCE PKA TDDFT 1,2,3 TRIAZOLE 4 CARBOXYLIC ACID ANION CARBOXYLIC ACID DERIVATIVE DIMETHYL SULFOXIDE DIOXANE METHANOL SODIUM UNCLASSIFIED DRUG WATER CARBOXYLIC ACID DIMETHYL SULFOXIDE SODIUM CHLORIDE SOLVENT TRIAZOLE DERIVATIVE ARTICLE CARBON NUCLEAR MAGNETIC RESONANCE CHEMICAL STRUCTURE CONTROLLED STUDY DENSITY FUNCTIONAL THEORY FLUORESCENCE IONIZATION MOLECULAR INTERACTION NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY PROTON NUCLEAR MAGNETIC RESONANCE QUANTUM CHEMISTRY SPECTROFLUOROMETRY ULTRAVIOLET VISIBLE SPECTROSCOPY CHEMISTRY FOURIER TRANSFORM INFRARED SPECTROSCOPY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY QUANTUM THEORY CARBOXYLIC ACIDS DIMETHYL SULFOXIDE MAGNETIC RESONANCE SPECTROSCOPY QUANTUM THEORY SALTS SOLVENTS SPECTROSCOPY, FOURIER TRANSFORM INFRARED TRIAZOLES WATER |
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| Описание |
The peculiarities of the optical properties of 2-aryl-1,2,3-triazole acids and their sodium salts were investigated in different solvents (1,4-dioxane, dimethyl sulfoxide DMSO, methanol MeOH) and in mixtures with water. The results were discussed in terms of the molecular structure formed by inter- and intramolecular noncovalent interactions (NCIs) and their ability to ionize in anions. Theoretical calculations using the Time-Dependent Density Functional Theory (TDDFT) were carried out in different solvents to support the results. In polar and nonpolar solvents (DMSO, 1,4-dioxane), fluorescence was provided by strong neutral associates. Protic MeOH can weaken the acid molecules’ association, forming other fluorescent species. The fluorescent species in water exhibited similar optical characteristics to those of triazole salts; therefore, their anionic character can be assumed. Experimental 1H and 13C-NMR spectra were compared to their corresponding calculated spectra using the Gauge-Independent Atomic Orbital (GIAO) method and several relationships were established. All these findings showed that the obtained photophysical properties of the 2-aryl-1,2,3-triazole acids noticeably depend on the environment and, therefore, are good candidates as sensors for the identification of analytes with labile protons. © 2023 by the authors.
BG-RRP-2.004-0004-C01 The administrative support received by the European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria, project No. BG-RRP-2.004-0004-C01 is greatly acknowledged. |
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| Дата |
2024-04-05T16:23:21Z
2024-04-05T16:23:21Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Safronov, NE, Kostova, IP, Palafox, MA & Belskaya, NP 2023, 'Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis', International Journal of Molecular Sciences, Том. 24, № 10, 8947. https://doi.org/10.3390/ijms24108947
Safronov, N. E., Kostova, I. P., Palafox, M. A., & Belskaya, N. P. (2023). Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis. International Journal of Molecular Sciences, 24(10), [8947]. https://doi.org/10.3390/ijms24108947 1661-6596 Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85160376599&doi=10.3390%2fijms24108947&partnerID=40&md5=c71224dcfc837a512239ec8a77fdb623 https://www.mdpi.com/1422-0067/24/10/8947/pdf?version=1684400993 http://elar.urfu.ru/handle/10995/130516 10.3390/ijms24108947 85160376599 000998011100001 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
Multidisciplinary Digital Publishing Institute (MDPI)
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| Источник |
International Journal of Molecular Sciences
International Journal of Molecular Sciences |
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