Theoretical investigation of sulforaphane molecule


Erkoc S., Erkoc F.

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

  • Publication Type: Article / Article
  • Volume: 714
  • Publication Date: 2005
  • Doi Number: 10.1016/j.theochem.2004.08.057
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.81-85

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