Halogen and Solvent Effects on Structural, Vibratipnal and Electronic Properties of 3-Halogenobenzaldehyde Molecules

The electronic computations on the conformers of 3-halogenobenzaldehydes [3HB, XC6H4CHO; X = F (3FB), Cl (3CB) and Br (3BB)] in the gas phase and solutions were run by the DFT and TDDFT, using the B3LYP functional and MP2 level of theory with the 6-311+G(3df,p) or aug-cc-pVDZ basis sets. The C=O stretching frequencies were correlated with several empirical solvent parameters such as KBM, AN, Swain and LSER. The electronic properties of 3HB were also examined. The present study aims exploration of the halogen and medium effects on the conformation stability, structural parameter, dipole moment, carbonyl stretching frequency, frontier molecular orbital, absorption band and density-of-states of the compounds. The atypical characteristics of chlorine and bromine affecting the conformational preference and absorption band are observed correspondingly. The findings of this research can be useful for monosubstituted benzaldehydes.