Quantum Chemical Modeling of IR Spectra of Aldol and Knoevenagel Condensation Products Catalyzed by Organotellurium Compounds to Improve Component Identification Accuracy
Denis A. Korsikov, Samara University,Samara, Nikolay A. Redkin, Samara University, Samara
Abstract
Aldol condensation is a widely used reaction in organic synthesis for obtaining various compounds. Organotellurium compounds can act as catalysts in this reaction. Fourier-transform infrared (FTIR) spectroscopy is often convenient for monitoring reaction progress, since spectra can be recorded for samples in any physical state. However, a single spectrum is not sufficient to identify a molecule's structure, as the method only reveals the presence of specific types of bonds. Library data can be used to refine structural assignments, but a spectrum may be absent from the library, especially for relatively rare compounds. This work examines the influence of conformers and isomers on the IR spectra of several organotellurium compounds, as well as products of aldol and Knoevenagel condensation reactions. The aim of this work is to obtain calculated IR spectra of the target compounds, accounting for the Boltzmann-weighted contributions of different conformations and isomers to the spectrum. The resulting spectra were compared with the spectrum of the lowest-energy conformer, with spectra from specialized databases, and with spectra obtained by FTIR spectroscopy. Comparative data were obtained using a range of computational methods, from semi-empirical to modern composite methods incorporating various dispersion corrections. The effect of the basis set on the calculated IR spectrum was also examined.
Speaker
Korsikov Denis
Samara University
Russia
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