Characterization (FT-Raman, FT-II Spectra) of 3.5-Dimethoxybenzaldehyde C9H10O3 and Compared with Density Functional Theory (DFT)

Authors

Bouraoui Hazem
Laboratoire de Cristallographie, Université Mentouri, Constantine, Algérie, Univ. Ouargla, Fac. des Mathématiques et Sciences de la Matière, route de Ghardaia, Ouargla 30000, Algeria
Benmilat Ahmed
Laboratoire de Cristallographie, Université Mentouri, Constantine, Algérie
Benouatas Assia
Laboratoire de Cristallographie, Université Mentouri, Constantine, Algérie
Boudjada Ali
Laboratoire de Cristallographie, Université Mentouri, Constantine, Algérie

Synopsis

The FT-IR and FT-Raman spectra of 3.5- dimethoxybenzaldehyde C9H10O3 molecule have been recorded in the range of 4000–400 cm-1 and 3500–50 cm-1 respectively. The molecular geometry and vibrational frequencies in the ground state are calculated using the DFT/B3LYP method with 6- 311G++(d,p) basis sets and assuming CS symmetry. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values.

ICCAP2021
Published
March 8, 2022