The aim of this paper is to present results of both experimental and theoretical vibrational freq... more The aim of this paper is to present results of both experimental and theoretical vibrational frequencies of normal modes and its vibrational assignments for betulinic acid methanol monosolvate molecule. FTIR spectra were recorded and collected in 4000-400 cm-1 spectral range with a resolution of 2 cm-1. For calculations, the molecule extraction from betulinic acid methanol monosolvate molecular crystal was based on typical fragmentation scheme and chemical connectivity. Knowing geometry of molecular crystal, the obtained geometry of molecule has been optimized and DFT calculation regarding IR frequencies for all 255 normal modes was calculated. All computations has been done using for all electrons a localized basis set of Gaussian type functions TZVP with local and gradient corrected functional BP86. Our calculated frequencies are compared with available experimental data and the agreement is quite satisfactory. Overall, this justifies the simulation scheme used for the title system.
The aim of this paper is to present results of both experimental and theoretical vibrational freq... more The aim of this paper is to present results of both experimental and theoretical vibrational frequencies of normal modes and its vibrational assignments for betulinic acid methanol monosolvate molecule. FTIR spectra were recorded and collected in 4000-400 cm-1 spectral range with a resolution of 2 cm-1. For calculations, the molecule extraction from betulinic acid methanol monosolvate molecular crystal was based on typical fragmentation scheme and chemical connectivity. Knowing geometry of molecular crystal, the obtained geometry of molecule has been optimized and DFT calculation regarding IR frequencies for all 255 normal modes was calculated. All computations has been done using for all electrons a localized basis set of Gaussian type functions TZVP with local and gradient corrected functional BP86. Our calculated frequencies are compared with available experimental data and the agreement is quite satisfactory. Overall, this justifies the simulation scheme used for the title system.
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