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

被引：10

作者：

Glossman-Mitnik, Daniel ^{[1
]}

机构：

[1] CIMAV SC, Grp NANOCOSMO Quim Computac Mol & Nanomat & PRINA, Programa Inst Nanotecnol, Chihuahua 31109, Mexico

来源：

JOURNAL OF MOLECULAR MODELING | 2007年 / 13卷 / 01期

关键词：

solanidine; DFT; molecular structure; infrared spectrum; ultraviolet spectrum;

D O I：

10.1007/s00894-006-0123-1

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：43 / 46

页数：4

共 19 条

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