CHIH-DFT determination of the molecular structure and infrared and ultraviolet spectra of gamma-solanine |
| |
| Authors: | Glossman-Mitnik Daniel |
| |
| Affiliation: | 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 31109, Mexico. daniel.glossman@cimav.edu.mx |
| |
| Abstract: | Glycoalkaloids are toxic secondary plant metabolites found in potatoes, tomatoes, and eggplants and they are considered potential precursors of steroids for applications in bionanotechnology. In this work, we make use of a new model chemistry within density functional theory, which is called CHIH-DFT, to calculate the molecular structure of gamma-solanine, as well to predict its infrared (IR) and ultraviolet (UV-vis) spectra, and some other electronic parameters. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect PubMed 等数据库收录！ |
|
