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Springer (part of Springer Nature), Journal of Molecular Modeling, 1(13), p. 43-46

DOI: 10.1007/s00894-006-0123-1

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CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine

Journal article published in 2006 by Daniel Glossman-Mitnik ORCID
This paper is available in a repository.
This paper is available in a repository.

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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.