CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine.
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.
Glossman-Mitnik
Daniel
D
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@cimav.edu.mx
D004144:Diosgenin / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D015394:Molecular Structure; D012984:Software; D011198:Solanum tuberosum / Q000378:metabolism; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013056:Spectrophotometry, Ultraviolet / Q000379:methods*; D014965:X-Rays
D004144:Diosgenin; C013255:solanidine