Theoretical investigation of sulforaphane molecule

Date

2005-02-14

Author

Erkoç, Şakir
Erkoc, F

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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.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57070

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.08.057

Collections

Department of Physics, Article

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Citation Formats

Ş. Erkoç and F. Erkoc, “Theoretical investigation of sulforaphane molecule,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 81–85, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57070.