CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine |
| |
Authors: | Daniel Glossman-Mitnik |
| |
Institution: | (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 |
| |
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.
Figure Molecular structure of solanidine calculated with the CHIH(small) model chemistry |
| |
Keywords: | Solanidine DFT Molecular structure Infrared spectrum Ultraviolet spectrum |
本文献已被 PubMed SpringerLink 等数据库收录! |
|