Molecular, vibrational (FT-IR and FT-Raman), NMR and UV spectral analysis of imidazo[1,2-b]pyridazine using experimental and DFT calculations
Abstract
A combined experimental and theoretical study on molecular and vibrational structure of imidazo[1,2-b]pyridazine (IP) was carried out. In this work, molecular geometry and vibrational frequencies of IP in the ground state have been calculated using the density functional method, B3LYP/6-311++G (d,p) level. The vibrational spectra (FT-IR and FT-Raman) 1H NMR, 13C NMR and UV of IP have been experimentally recorded. The optimized geometry was in good agreement with the reported experimental values obtained from the X-ray crystal structure of IP in IP monohydrate. The scaled down vibrational frequencies calculated at 6-311++G(d,p) level correlated well with the experimental values. The theoretical spectrograms of FT-IR, FT-Raman, 1H NMR, 13C NMR and UV of the title compound have been constructed and compared with experimental spectra.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- January 2020
- DOI:
- 10.1016/j.cplett.2019.136943
- Bibcode:
- 2020CPL...73936943T
- Keywords:
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- Geometrical studies;
- FT-IR;
- FT-Raman;
- NMR;
- UV;
- Imidazo[12-b]pyridazine