Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde.
In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, (1)H and (13)C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data.
Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan.
Ashgar
A
Abbas
Giresun University, Vocational High School of Health Services, Güre Campus, 28200 Giresun, Turkey.
Halil
H
Gökce
Physics Department, Faculty of Arts and Science, Süleyman Demirel University, 32260 Isparta, Turkey. Electronic address: s.bahceli.80@gmail.com.
Semiha
S
Bahçeli
D001547:Benzaldehydes / Q000737:chemistry*; D005421:Flavoring Agents / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
D001547:Benzaldehydes; D005421:Flavoring Agents; C100058:vanillin
(1)H and (13)C NMR chemical shifts; DFT method; UV–vis. spectroscopy; Vanillin; Vibrational spectroscopy