Theoretical investigation of sulforaphane molecule

Erkoc S., Erkoc F.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.714, pp.81-85, 2005 (SCI-Expanded) identifier identifier


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. (C) 2005 Elsevier B.V. All rights reserved.