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  • Title: CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine.
    Author: Glossman-Mitnik D.
    Journal: J Mol Model; 2007 Jan; 13(1):43-6. PubMed ID: 16724197.
    Abstract:
    Solanidine is the steroidal aglycon of some potato glycoalkaloids and a very important precursor for the synthesis of hormones and some pharmacologically active compounds. In this work, we make use of a new chemistry model within Density Functional Theory, called CHIH-DFT, to calculate the molecular structure of solanidine, as well to predict its infrared and ultraviolet spectra. The calculated values are compared with the experimental data available for this molecule as a means of validation of our proposed chemistry model.
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