Photodissociation mechanism study of 1, 3-dibromopropane using theoretical calculations
Joint Authors
Husayn, Ruaa A.
Durii, Abbas Abd Ali
Source
Journal of al-Qadisiyah for Pure Science
Issue
Vol. 23, Issue 1 (31 Mar. 2018), pp.75-87, 13 p.
Publisher
al-Qadisiyah University College of Science
Publication Date
2018-03-31
Country of Publication
Iraq
No. of Pages
13
Main Subjects
Abstract EN
A simulation study has been conducted by using Quantum calculation methods like DFT, Ab-initio and semiempirical methods to estimate the photolysis mechanism for 1,3-dibromopropane in the gas phase and its effect on the ozone layer.
Energetic properties have been calculated like total energy and thermodynamic functions (G, S, Hf) for all chemical species that’s participate in the suggested reaction mechanism.
Geometry optimized and single point calculation has been done to understand the configuration interaction singly excited state for three different conformations of 1, 3-dibromopropane which is found that the C2 isomer is the most stable with total energy being equal to -26652.031 kCal mol-1.
Molecular orbital and their energy gap has been calculated using Ab initio//6-311G* and Beak 88 LYP//3-21G(d) level.
The cleavage occurs at a wavelength equal to 442.571 nm and yields the 3-bromopropyl and bromine radical with activation energy equal to 98.624 kCal mol-1 calculated by using MNDO/d method.
The 3-bromopropyl radical undergoing secondary dissociation through second C-Br bond to give the cyclopropane molecule as a final product with an energy barrier equal to 68.83 kCal mol-1.
American Psychological Association (APA)
Husayn, Ruaa A.& Durii, Abbas Abd Ali. 2018. Photodissociation mechanism study of 1, 3-dibromopropane using theoretical calculations. Journal of al-Qadisiyah for Pure Science،Vol. 23, no. 1, pp.75-87.
https://search.emarefa.net/detail/BIM-913757
Modern Language Association (MLA)
Husayn, Ruaa A.& Durii, Abbas Abd Ali. Photodissociation mechanism study of 1, 3-dibromopropane using theoretical calculations. Journal of al-Qadisiyah for Pure Science Vol. 23, no. 1 (2018), pp.75-87.
https://search.emarefa.net/detail/BIM-913757
American Medical Association (AMA)
Husayn, Ruaa A.& Durii, Abbas Abd Ali. Photodissociation mechanism study of 1, 3-dibromopropane using theoretical calculations. Journal of al-Qadisiyah for Pure Science. 2018. Vol. 23, no. 1, pp.75-87.
https://search.emarefa.net/detail/BIM-913757
Data Type
Journal Articles
Language
English
Notes
Record ID
BIM-913757