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Molecular structure, vibrational spectroscopic and HOMO, LUMO studies of S-2-picolyl-β-N-(2-acetylpyrrole) dithiocarbazate Schiff base by Quantum Chemical investigations

Author Affiliations

  • 1Department of Chemistry, Institute of Information Technology and Management, Gwalior, INDIA
  • 2Center of Research for Chemical Sciences, PG Department of Chemistry, SMS Govt. College, Jiwaji University, Gwalior, INDIA
  • 3Department of Chemistry, Institute of Technology and Management, Gwalior, INDIA

Res.J.chem.sci., Volume 3, Issue (2), Pages 79-84, February,18 (2013)


In this study S-2-picolyl-&bita;-N-(2-acetylpyrrole) dithiocarbazate Schiff base has been subjected to theoretical studies by using Semi-empirical AM1 and PM3 quantum chemical methods. The molecular geometry, vibration frequencies, HOMO-LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were analyzed. The theoretically obtained results were found to be consistent with the experimental data reported. A good correlation has been observed between experimental and calculated values for vibration modes.


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