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- W2070365100 abstract "Neutron inelastic scattering (NIS) spectroscopy has been used to analyse the solid phase and low temperature vibrational features of two antiviral agents, anthrone and bianthrone, which belong to a group of molecules whose main member is hypericin. The vibrational wavenumbers of anthrone and bianthrone obtained from NIS spectra have been compared to those previously observed in FT-Raman spectra recorded in the solid phase at room temperature. From the experimental point of view, the existence of the anthrone skeleton in the chemical constitution of both molecules leads to the similarity of their vibrational features. This facilitates considerably the interpretation of their vibrational spectra. In order to reinforce the vibrational mode assignment of these molecules, quantum mechanical calculations based on the density functional theory (DFT) have been undertaken initially on anthrone. To improve the agreement between the calculated and experimental results, the molecular force field has been scaled using the Pulay method." @default.
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- W2070365100 date "1997-06-01" @default.
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- W2070365100 title "Neutron inelastic scattering and density functional calculations for analysing the force fields of hypericine model compounds: anthrone and bianthrone" @default.
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- W2070365100 doi "https://doi.org/10.1016/s0022-2860(96)09510-5" @default.
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