Theoretical Approach on structural aspects of antiepileptic agent indoline-2,3-
dione-3-oxime by arguslab 4 software

K. Laxmi
Page No. 92-101

Indoline-2,3-dione-3-oxime (Isatin -3-oxime)was found to have anticonvulsant activity.
Conformational analysis and geometry optimization of Indoline-2,3-dione-3-oxime was performed
according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. The minimum
heat of formation is calculated by geometry convergence function by ArgusLab software. PM3 semi
empirical quantum mechanical calculations were carried out on the most stable structure of
Indoline-2,3-dione-3-oxime to obtain the geometries, geometric parameters and thermodynamic
parameters. The HOMO and LUMO frontier orbital energies were also computed for the optimized
molecule. Electron density surface of IDOX is determined using PM3 geometry with PM3
wavefunciton
Keywords: Argus Lab 4.0.1, conformational analysis, geometry optimization, IDOX, HOMO,
LUMO