Theoretical investigation of sulforaphane molecule

Date

2005-02-14

Author

Erkoç, Şakir
Erkoc, F

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

201
views

0
downloads

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

Suggestions

OpenMETU
Core

Theoretical investigation of quercetin and its radical isomers Erkoc, E; Erkoc, F; Keskin, N (Elsevier BV, 2003-08-01) The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results.
Theoretical investigation of hydroxytyrosol and its radicals Erkoc, F; Keskin, N; Erkoç, Şakir (Elsevier BV, 2003-05-05) The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Structural and electronic properties of ajoene molecule Erkoç, Şakir; Sumer, S; Erkoc, F (Elsevier BV, 2003-08-01) The structural and electronic properties of ajoene molecule have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the system has been optimized and the electronic properties of the system considered has been calculated by semiempirical self-consistent-field molecular orbital theory at the AMI level within RHF formalism in its ground state.
Quantum chemical investigation of thalidomide molecule Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-04-14) The structural and electronic properties of the thalidomide molecule have been investigated theoretically by performing semi-empirical molecular orbital (AM1) and density functional theory calculations. The geometry of the molecule has been optimized by AM1 method and the electronic properties of the molecule have been calculated by density functional theory in its ground state.
Theoretical investigation of melatonin and its hydroxy isomers Erkoc, A; Erkoc, F; Keskin, N (Elsevier BV, 2002-07-05) The structural and electronic properties of melatonin and its six hydroxy isomers have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems has been optimized considering the semi-empirical molecular orbital theory at the level of AM I, and the electronic properties of the systems have been calculated by ab initio RHF including full MP2 correlation correction in their ground state. Conclusions were drawn by comparing wi...

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.