Study on structural and spectral properties of isobavachalcone and 4-hydroxyderricin by computational method.
Study on structural and spectral properties of isobavachalcone and 4-hydroxyderricin by computational method.
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DOI：
10.1016/j.saa.2014.02.013
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发表时间：
2014-05
期刊：
影响因子：
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通讯作者：
Yuzhi Rong;Jinhong Wu;Xing Liu;Bo Zhao;Zhengwu Wang
中科院分区：
文献类型：
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作者：
Yuzhi Rong;Jinhong Wu;Xing Liu;Bo Zhao;Zhengwu Wang
Isobavachalcone and 4-hydroxyderricin, two major chalcone constituents isolated from the roots ofAngelica keiskeiKOIDZUMI, 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, the1H and13C 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.
