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Trends in Physical Chemistry   Volumes    Volume 23 
Analysis of ground-state conformation, vibrational frequencies and 1H- and 13C-NMR chemical shifts of acetylsalicylic acid (aspirin) using ab initio HF and DFT calculations
Nuray Kutu, Fatih Ucun
Pages: 21 - 28
Number of pages: 8
Trends in Physical Chemistry
Volume 23 

Copyright © 2023 Research Trends. All rights reserved

The ground state conformation, vibrational frequencies, and 1H- and 13C-NMR chemical shifts of acetylsalicylic acid (aspirin, ASA) were calculated by using ab initio Hartree-Fock (HF) method and density functional theory (DFT) (B3LYP) with 6-311++G(d,p) basis set level. After determining the ground state conformation of the molecule, the needed calculations were done. The calculated vibrational frequencies, optimized geometric parameters (bond lengths and bond angles) and chemical shifts were found to be well in agreement with the corresponding experimental data. The comparison of the observed and calculated results also showed that the scaled DFT(B3LYP) method is superior to the scaled HF method for all the calculated data.
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