Theoretical study of the thermal properties of mono hydroxyl iso-indene molecule

Abstract EN

-The study focuses on some aspects of the treatment of the optimized geometry and the thermal properties problems of an organic material (mono hydroxyl iso - indene).By replacing a hydrogen atom in the iso-indene by subgroups (OH) and (N and S) atoms through fixing one subgroup and changing the other in various positions in the two rings.

A computational calculation also provides a powerful tool for estimating thermal properties.

Moreover, the calculated thermal properties included the internal thermal energy, enthalpy, Gibbs free energy, specific heat and entropy.

These properties were calculated using Gaussian 09 package of program.

Generally, it has been found that the interior thermal energy decreasing, but specified heat and entropy for molecules increase with the addition of substituent OH and (N & S) subgroups compared to the original molecule, this indicates that energy depends on the number of atoms in a molecule.

All calculations were carried out by employing according to theory of density function(DFT) at three parameter with the Lee-Yang-Parr functional (B3 LYP) level with 6-31g ** basis sets.