Theoretical study on thermochemical parameters and IR spectra of chlorinated isomers of nitrobenzene

Ibrahem Altarawneh, Mohammednoor Altarawneh, Saleh Rawadieh

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Thermochemical and geometrical parameters and internal rotation barriers of all chlorinated nitrobenzene isomers were calculated with the G3MP2B3 composite method. Standard entropies, standard Gibbs free energies of formation, standard enthalpies of formation, and heat capacities were calculated and compared with their corresponding available experimental data. Our calculated enthalpy values agree well with the corresponding experimental data. The temperature dependence of entropy and heat capacity has been analysed. All isomers with ortho-chlorine substituents were found to be less stable than other corresponding isomers. Rotational barriers and distortions of the benzene rings were incorporated in the calculations of values for entropy and heat capacity. The IR spectra were calculated and found to be in reasonable agreement with the experimental spectra.

Original languageEnglish
Pages (from-to)999-1008
Number of pages10
JournalCanadian Journal of Chemistry
Issue number10
Publication statusPublished - Oct 2013
Externally publishedYes


  • Chlorinated nitrobenzene (CNB)
  • DFT
  • Heat of formations
  • IR spectra

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Organic Chemistry


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