Abstract

INDO and AMl calculations with complete optimization of the geometry have been performed on seven pyrazolidinones (neutral, cations and zwitterions) and the corresponding pyrazolinones. The geometries, dipole moments and energies are discussed. Both methods yield acceptable results, INDO being better for the energies and AMl for the geometries.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call