title: Study on structural and spectral properties of isobavachalcone and 4-hydroxyderricin by computational method.
abstract: Isobavachalcone and 4-hydroxyderricin, two major chalcone constituents isolated from the roots of Angelica keiskei KOIDZUMI, exhibit numerous biological activities. Quantum chemical methods have been employed to investigate their structural and spectral properties. The ground state structures were optimized using density functional B3LYP method with 6-311G (d, p) basis set in both gas and solvent phases. Based on the optimized geometries, the harmonic vibrational frequency, the (1)H and (13)C nuclear magnetic resonance (NMR) chemical shift using the GIAO method were calculated at the same level of theory, with the aim of verifying the experimental values. Results reveal that B3LYP has been a good method to study their vibrational spectroscopic and NMR spectral properties of the two chalcones. The electronic absorption spectra were calculated using the time-dependent density functional theory (TDDFT) method. The solvent polarity effects were considered and calculated using the polarizable continuum model (PCM). Results also show that substitutions of different electron donating groups can alter the absorption properties and shift the spectra to a higher wavelength region.
authors.affiliation: School of Agriculture and Biology, Shanghai Jiao Tong University, Shanghai 200240, PR China.
authors.forename: Yuzhi
authors.initials: Y
authors.lastname: Rong
authors.affiliation: School of Agriculture and Biology, Shanghai Jiao Tong University, Shanghai 200240, PR China.
authors.forename: Jinhong
authors.initials: J
authors.lastname: Wu
authors.affiliation: School of Agriculture and Biology, Shanghai Jiao Tong University, Shanghai 200240, PR China.
authors.forename: Xing
authors.initials: X
authors.lastname: Liu
authors.affiliation: College of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210097, PR China.
authors.forename: Bo
authors.initials: B
authors.lastname: Zhao
authors.affiliation: School of Agriculture and Biology, Shanghai Jiao Tong University, Shanghai 200240, PR China. Electronic address: zhengwuwang@sjtu.edu.cn.
authors.forename: Zhengwu
authors.initials: Z
authors.lastname: Wang
mesh_terms: D029969:Angelica / Q000737:chemistry*; D002599:Chalcone / Q000031:analogs & derivatives* / Q000737:chemistry / Q000302:isolation & purification; D047188:Chalcones / Q000737:chemistry* / Q000302:isolation & purification; D009682:Magnetic Resonance Spectroscopy; D018517:Plant Roots / Q000737:chemistry; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D047188:Chalcones; C468754:isobavachalcone; C068243:4-hydroxyderricin; D002599:Chalcone
keywords: 4-Hydroxyderricin; Density functional; Isobavachalcone; NMR; UV–vis absorption spectra; Vibrational spectra