ISSN 2736-1756
Advanced Journal of Microbiology Research ISSN 2241-9837 Vol. 13 (4), pp. 001-008, April, 2019. © International Scholars Journals
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.
Accepted 15 March, 2019
Abstract
The polarized continuum model (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: Polarized continuum model (PCM), functional theory methods (DFT), solvent, IR, safranal.