Published: 26 Dec 2024

Study of the 3-(3,3-Dimethylbutanoyl)-4-hydroxy-6-neopentyl-2H-pyran-2-one by IR, Raman spectroscopy, and DFT

Volume 1

The heterocyclic structure of pyrones has a variety of biological activities and plays an important role in the creation of new drugs. Therefore, the study of the structure and spectra of pyrones is of considerable interest. In this work, the IR and Raman spectra of 3-(3,3-Dimethylbutanoyl)-4-hydroxy-6-neopentyl-2H-pyran-2-one (1) in its crystalline state was studied. The tautomerization of 1 was followed by a quantum-chemical method at the DFT/B3LYP/6-311G** level. The calculation for..