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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
Alcolea Palafox, M.; Belskaya, N.P.; Kostova, I.P. 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. Int. J. Mol. Sci.2023, 24, 14001.
Alcolea Palafox, M.; Belskaya, N.P.; Kostova, I.P. 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. Int. J. Mol. Sci. 2023, 24, 14001.
Alcolea Palafox, M.; Belskaya, N.P.; Kostova, I.P. 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. Int. J. Mol. Sci.2023, 24, 14001.
Alcolea Palafox, M.; Belskaya, N.P.; Kostova, I.P. 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. Int. J. Mol. Sci. 2023, 24, 14001.
Abstract
The molecular structure and vibrational spectra of six 1,2,3-triazoles-containing molecules with possible anticancer activity were investigated. In two of them, the optimized geometry was determined in the monomer, cyclic dimer and staking forms using the B3LYP, M06-2X and MP2 methods. The effect of the para-substitution in the aryl ring was evaluated based on the changes in the molecular structure and atomic charge distribution of the triazole ring. Several relationships were obtained that could facilitate the selection of the 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 the functional calculations on the monomer and dimer forms, together with the polynomic scaling equation procedure (PSE).
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