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Поле DC | Значение | Язык |
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dc.contributor.author | Alcolea, Palafox, M. | en |
dc.contributor.author | Belskaya, N. P. | en |
dc.contributor.author | Kostova, I. P. | en |
dc.date.accessioned | 2024-04-05T16:32:56Z | - |
dc.date.available | 2024-04-05T16:32:56Z | - |
dc.date.issued | 2023 | - |
dc.identifier.citation | Palafox, MA, Belskaya, N & Kostova, I 2023, 'Peculiarities of the Spatial and Electronic Structure of 2-Aryl-1,2,3-Triazol-5-Carboxylic Acids and Their Salts on the Basis of Spectral Studies and DFT Calculations', International Journal of Molecular Sciences, Том. 24, № 18, 14001. https://doi.org/10.3390/ijms241814001 | harvard_pure |
dc.identifier.citation | Palafox, M. A., Belskaya, N., & Kostova, I. (2023). Peculiarities of the Spatial and Electronic Structure of 2-Aryl-1,2,3-Triazol-5-Carboxylic Acids and Their Salts on the Basis of Spectral Studies and DFT Calculations. International Journal of Molecular Sciences, 24(18), [14001]. https://doi.org/10.3390/ijms241814001 | apa_pure |
dc.identifier.issn | 1661-6596 | - |
dc.identifier.other | Final | 2 |
dc.identifier.other | All Open Access, Gold | 3 |
dc.identifier.other | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85172022877&doi=10.3390%2fijms241814001&partnerID=40&md5=4f44ef16922cce5d0fe566c45b2ab4cf | 1 |
dc.identifier.other | https://www.mdpi.com/1422-0067/24/18/14001/pdf?version=1694517851 | |
dc.identifier.uri | http://elar.urfu.ru/handle/10995/130795 | - |
dc.description.abstract | The molecular structure and vibrational spectra of six 1,2,3-triazoles-containing molecules with possible anticancer activity were investigated. For two of them, the optimized geometry was determined in the monomer, cyclic dimer and stacking forms using the B3LYP, M06-2X and MP2 methods implemented in the GAUSSIAN-16 program package. The effect of the para-substitution on the aryl ring was evaluated based on changes in the molecular structure and atomic charge distribution of the triazole ring. An increment in the positive N4 charge was linearly related to a decrease in both the aryl ring and the carboxylic group rotation, with respect to the triazole ring, and by contrast, to an increment in the pyrrolidine ring rotation. Anionic formation had a larger effect on the triazole ring structure than the electronic nature of the different substituents on the aryl ring. Several relationships were obtained that could facilitate the selection of substituents on the triazole ring for their further synthesis. The observed IR and Raman bands in the solid state of two of these compounds were accurately assigned according to monomer and dimer form calculations, together with the polynomic scaling equation procedure (PSE). The large red-shift of the C=O stretching mode indicates that strong H-bonds in the dimer form appear in the solid state through this group. © 2023 by the authors. | en |
dc.description.sponsorship | BG-RRP-2.004-0004-C01; Russian Science Foundation, RSF: 20-13-00089 | en |
dc.description.sponsorship | This work was financially supported by the European Union-Next Generation EU, through the National Recovery and Resilience Plan of the Republic of Bulgaria (BG-RRP-2.004-0004-C01), and by the Russian Science Foundation (project 20-13-00089). | en |
dc.format.mimetype | application/pdf | en |
dc.language.iso | en | en |
dc.publisher | Multidisciplinary Digital Publishing Institute (MDPI) | en |
dc.relation | info:eu-repo/grantAgreement/RSF//20-13-00089 | en |
dc.rights | info:eu-repo/semantics/openAccess | en |
dc.rights | cc-by | other |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | unpaywall |
dc.source | International Journal of Molecular Sciences | 2 |
dc.source | International Journal of Molecular Sciences | en |
dc.subject | 1,2,3-TRIAZOLES | en |
dc.subject | ANTICANCER DRUGS DESIGN | en |
dc.subject | DIMER CALCULATION | en |
dc.subject | SCALING | en |
dc.subject | VIBRATIONAL ANALYSIS | en |
dc.subject | ANTINEOPLASTIC AGENT | en |
dc.subject | DIMER | en |
dc.subject | MONOMER | en |
dc.subject | TRIAZOLE | en |
dc.subject | TRIAZOLE DERIVATIVE | en |
dc.subject | CARBOXYLIC ACID | en |
dc.subject | POLYMER | en |
dc.subject | SODIUM CHLORIDE | en |
dc.subject | TRIAZOLE DERIVATIVE | en |
dc.subject | ANTINEOPLASTIC ACTIVITY | en |
dc.subject | ARTICLE | en |
dc.subject | BIOLOGICAL ACTIVITY | en |
dc.subject | CALCULATION | en |
dc.subject | CHEMICAL STRUCTURE | en |
dc.subject | CONFORMATION | en |
dc.subject | CONTROLLED STUDY | en |
dc.subject | DENSITY FUNCTIONAL THEORY | en |
dc.subject | GEOMETRY | en |
dc.subject | HYDROGEN BOND | en |
dc.subject | MECHANICAL TORSION | en |
dc.subject | MICROENVIRONMENT | en |
dc.subject | NUCLEAR MAGNETIC RESONANCE | en |
dc.subject | SOLID STATE | en |
dc.subject | SUBSTITUTION REACTION | en |
dc.subject | X RAY ANALYSIS | en |
dc.subject | CARBOXYLIC ACIDS | en |
dc.subject | DENSITY FUNCTIONAL THEORY | en |
dc.subject | ELECTRONICS | en |
dc.subject | POLYMERS | en |
dc.subject | SALTS | en |
dc.subject | TRIAZOLES | en |
dc.title | Peculiarities of the Spatial and Electronic Structure of 2-Aryl-1,2,3-Triazol-5-Carboxylic Acids and Their Salts on the Basis of Spectral Studies and DFT Calculations | en |
dc.type | Article | en |
dc.type | info:eu-repo/semantics/article | en |
dc.type | |info:eu-repo/semantics/publishedVersion | en |
dc.identifier.doi | 10.3390/ijms241814001 | - |
dc.identifier.scopus | 85172022877 | - |
local.contributor.employee | Alcolea Palafox, M., Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, Madrid, 28040, Spain | en |
local.contributor.employee | Belskaya, N.P., Department of Technology for Organic Synthesis, Ural Federal University, 19 Mira Str, Yekaterinburg, 620012, Russian Federation | en |
local.contributor.employee | Kostova, I.P., Department of Chemistry, Faculty of Pharmacy, Medical University, 2 Dunav Str, Sofia, 1000, Bulgaria | en |
local.issue | 18 | - |
local.volume | 24 | - |
dc.identifier.wos | 001119235600001 | - |
local.contributor.department | Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, Madrid, 28040, Spain | en |
local.contributor.department | Department of Technology for Organic Synthesis, Ural Federal University, 19 Mira Str, Yekaterinburg, 620012, Russian Federation | en |
local.contributor.department | Department of Chemistry, Faculty of Pharmacy, Medical University, 2 Dunav Str, Sofia, 1000, Bulgaria | en |
local.identifier.pure | 46009989 | - |
local.description.order | 14001 | - |
local.identifier.eid | 2-s2.0-85172022877 | - |
local.fund.rsf | 20-13-00089 | - |
local.identifier.wos | WOS:001119235600001 | - |
local.identifier.pmid | 37762306 | - |
Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
Файлы этого ресурса:
Файл | Описание | Размер | Формат | |
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2-s2.0-85172022877.pdf | 37,85 MB | Adobe PDF | Просмотреть/Открыть |
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