Theoretical study of the thermal properties of mono hydroxyl iso-indene molecule
Other Title(s)
دراسة نظرية للخواص الحرارية لجزيئة أحادي هيدروكسل آيزو-أندين
Author
Source
Journal of al-Qadisiyah for Pure Science
Issue
Vol. 22, Issue 2 (30 Jun. 2017)9 p.
Publisher
al-Qadisiyah University College of Science
Publication Date
2017-06-30
Country of Publication
Iraq
No. of Pages
9
Main Subjects
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.
American Psychological Association (APA)
Ubays, Abbas Ibrahim. 2017. Theoretical study of the thermal properties of mono hydroxyl iso-indene molecule. Journal of al-Qadisiyah for Pure Science،Vol. 22, no. 2.
https://search.emarefa.net/detail/BIM-850963
Modern Language Association (MLA)
Ubays, Abbas Ibrahim. Theoretical study of the thermal properties of mono hydroxyl iso-indene molecule. Journal of al-Qadisiyah for Pure Science Vol. 22, no. 2 (2017).
https://search.emarefa.net/detail/BIM-850963
American Medical Association (AMA)
Ubays, Abbas Ibrahim. Theoretical study of the thermal properties of mono hydroxyl iso-indene molecule. Journal of al-Qadisiyah for Pure Science. 2017. Vol. 22, no. 2.
https://search.emarefa.net/detail/BIM-850963
Data Type
Journal Articles
Language
English
Notes
Record ID
BIM-850963