Quantum chemical investigation of thalidomide molecule
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.719, pp.1-5, 2005 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 719
- Publication Date: 2005
- Doi Number: 10.1016/j.theochem.2004.11.039
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.1-5
- Middle East Technical University Affiliated: No
Abstract
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. (c) 2005 Elsevier B.V. All rights reserved.