title: FT-IR, FT-Raman and UV spectroscopic investigation, electronic properties, electric moments, and NBO analysis of anethole using quantum chemical calculations.
abstract: FT-IR and FT-Raman spectra of anethole (1-Methoxy-4-(1-propenyl)benzene), a flavoring agent of commercial value, have been recorded in the regions 4000-400 and 4000-100cm(-1) respectively. The structure of the title molecule has been optimized and the structural parameters have been calculated by DFT/B3LYP method with 6-311++G(d,p) basis set. The fundamental vibrational wavenumbers as well as their intensities were calculated and a good agreement between observed and scaled calculated wavenumbers has been achieved. UV-Vis spectrum of the title compound was recorded in the region 200-500nm and the electronic properties such as HOMO and LUMO energies and associated energy gap were calculated by Time dependent-density functional theory (TD-DFT) approach. Nonlinear optical (NLO) study divulges the nonlinear properties of the molecule. Stability of the title molecule arising from hyper-conjugative interactions and charge delocalization has been investigated using natural bond orbital (NBO) analysis. The theoretical results were found to be in coherence with the measured experimental data.
authors.affiliation: Department of Physics, University of Lucknow, Lucknow, India.
authors.forename: L
authors.initials: L
authors.lastname: Sinha
authors.affiliation: Department of Physics, University of Lucknow, Lucknow, India.
authors.forename: O
authors.initials: O
authors.lastname: Prasad
authors.affiliation: Department of Physics, University of Lucknow, Lucknow, India.
authors.forename: S
authors.initials: S
authors.lastname: Chand
authors.affiliation: Department of Physics, University of Lucknow, Lucknow, India.
authors.forename: A K
authors.initials: AK
authors.lastname: Sachan
authors.affiliation: Department of Physics, University of Lucknow, Lucknow, India.
authors.forename: S K
authors.initials: SK
authors.lastname: Pathak
authors.affiliation: Department of Physics, University of Lucknow, Lucknow, India.
authors.forename: V K
authors.initials: VK
authors.lastname: Shukla
authors.affiliation: Department of Mechatronics Engineering, H.F.T. Technology Faculty, Celal Bayar University, Turgutlu, Manisa, Turkey. Electronic address: mehmet.karabacak@cbu.edu.tr.
authors.forename: M
authors.initials: M
authors.lastname: Karabacak
authors.affiliation: Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia.
authors.forename: A M
authors.initials: AM
authors.lastname: Asiri
mesh_terms: D000081248:Allylbenzene Derivatives; D000840:Anisoles / Q000737:chemistry*; D005421:Flavoring Agents / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D000081248:Allylbenzene Derivatives; D000840:Anisoles; D005421:Flavoring Agents; C006578:anethole
keywords: DFT; FT-IR and FT-Raman; Flavoring substance; NBO analysis; UV spectra