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

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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.

Molecular structure of solanidine calculated with the CHIH(small) model chemistry

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Acknowledgements

This work was supported by Consejo Nacional de Ciencia y Tecnología (CONACYT, Mexico) under Grant SAGARPA 2004-001. D.G.M. is a researcher of CONACYT and CIMAV.

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  1. Grupo NANOCOSMO, Química Computacional de Moléculas y Nanomateriales and PRINATEC, Programa Institucional de Nanotecnología, CIMAV, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih, 31109, México

    Daniel Glossman-Mitnik

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  1. Daniel Glossman-Mitnik
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Correspondence to Daniel Glossman-Mitnik.

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Glossman-Mitnik, D. CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine. J Mol Model 13, 43–46 (2007). https://doi.org/10.1007/s00894-006-0123-1

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  • DOI: https://doi.org/10.1007/s00894-006-0123-1

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