African Journal of
Microbiology Research

  • Abbreviation: Afr. J. Microbiol. Res.
  • Language: English
  • ISSN: 1996-0808
  • DOI: 10.5897/AJMR
  • Start Year: 2007
  • Published Articles: 5211

Full Length Research Paper

Theoretical studies on nanostructure of 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde

M. Monajjemi1*, F. Naderi2, F. Jadidi3 and F. Mollaamin4
1Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran. 2Department of basic science, Shahr e Qods branch, Islamic Azad University, Iran. 3Science and Research Branch, Islamic Azad University, Tehran, Iran. 4Department of Chemistry, Qom Branch, Islamic Azad University, Qom, Iran.
Email: [email protected]

  •  Published: 23 September 2010


The PCM model has been used to optimize 2,66-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde (safranal) in aqueous phase, methanol and carbon tetra chloride at B3LYP/6-31G** level of theory and the solvent effect has been studied. The principle of maximum hardness has been tested by calculating chemical hardness and chemical potential at B3LYP/6-31G** level of theory to predict the order of stability of the structure in solutions. The maximum IR intensity is related to the C4=C5 stretching vibrations. Also, the vibrational free energy, heat capacity, entropy, thermal energy and zero point vibrational energy obtained from the calculated frequencies and these are compared in different media.


Key words: PCM, DFT, solvent, IR, safranal.