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Theoretical Studies of Vibrational Spectral modes and HOMO, LUMO Studies of Some Synthetic Organic Compounds

Author Affiliations

  • 1Department of Chemistry, Govt. Post Graduate Autonomous College, Datia-475661, MP, INDIA
  • 2Department of Chemistry, Institute of Information Technology and Management, Gwalior, MP, INDIA

Res.J.chem.sci., Volume 3, Issue (10), Pages 36-43, October,18 (2013)


The vibration modes of some synthetic compounds viz. derivatives of pyridines were examined experimentally and theoretically using Semi-empirical AM1 and PM3 methods. Apart from giving the comparison of the significant part of the spectra, the statistical correlation was also calculated for the theoretical spectra and methods to establish the use of these methods as alternative and supportive tool in analytical chemistry. Vibration modes for the compounds under study show a perfect correlation between theoretically and experimentally observed values. As well as, we report here frontier molecular orbitals (FMO) energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment of some pyridine derivatives supported by semi-empirical calculations, which properties provide the reactivity, stability and polarizabilities of the title compounds.


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