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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

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...

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Detalles Bibliográficos
Autores principales:	Alcolea Palafox, Mauricio, Belskaya, Nataliya P., Kostova, Irena P.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10531006/ https://www.ncbi.nlm.nih.gov/pubmed/37762306 http://dx.doi.org/10.3390/ijms241814001

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