Quantum chemical investigation of thalidomide molecule

Erkoc S., Erkoc F.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.719, pp.1-5, 2005 (SCI-Expanded) identifier identifier


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.