دورية أكاديمية
Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis
| العنوان: | Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis |
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| المؤلفون: | Safronov, N. E., Kostova, I. P., Palafox, M. A., Belskaya, N. P. |
| المصدر: | International Journal of Molecular Sciences |
| بيانات النشر: | Multidisciplinary Digital Publishing Institute (MDPI) |
| سنة النشر: | 2023 |
| المجموعة: | Ural Federal University (URFU): ELAR / Уральский федеральный университет: электронный архив УрФУ |
| مصطلحات موضوعية: | 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, SODIUM CHLORIDE, SOLVENT, TRIAZOLE DERIVATIVE, ARTICLE, CARBON NUCLEAR MAGNETIC RESONANCE, CHEMICAL STRUCTURE, CONTROLLED STUDY, DENSITY FUNCTIONAL THEORY, IONIZATION, MOLECULAR INTERACTION, NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, PROTON NUCLEAR MAGNETIC RESONANCE, QUANTUM CHEMISTRY, SPECTROFLUOROMETRY, ULTRAVIOLET VISIBLE SPECTROSCOPY |
| الوصف: | 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. |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 1661-6596 |
| العلاقة: | 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/ijms24108947Test; 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/ijms24108947Test; 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=c71224dcfc837a512239ec8a77fdb623Test; https://www.mdpi.com/1422-0067/24/10/8947/pdf?version=1684400993Test; http://elar.urfu.ru/handle/10995/130516Test; 85160376599; 000998011100001 |
| DOI: | 10.3390/ijms24108947 |
| الإتاحة: | https://doi.org/10.3390/ijms24108947Test http://elar.urfu.ru/handle/10995/130516Test https://www.mdpi.com/1422-0067/24/10/8947/pdf?version=1684400993Test |
| حقوق: | info:eu-repo/semantics/openAccess ; cc-by ; https://creativecommons.org/licenses/by/4.0Test/ |
| رقم الانضمام: | edsbas.5B752EB9 |
| قاعدة البيانات: | BASE |
Full Text Finder | تدمد: | 16616596 |
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| DOI: | 10.3390/ijms24108947 |