| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9590715 | Journal of Molecular Structure: THEOCHEM | 2005 | 5 Pages |
Abstract
The structural and electronic properties of the broccoli sulforaphane molecule have been investigated theoretically by performing semi-empirical molecular orbital (PM3) and density functional theory calculations. The geometry of the molecule has been optimized by PM3 method and the electronic properties and the vibrational spectra of the molecule have been calculated by density functional theory in its ground state.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Åakir Erkoç, Figen Erkoç,