Theoretical Study of Thermal Cracking For Acenaphthylene Molecule
Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactio...
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University of Baghdad, College of Science for Women
2013-09-01
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| Series: | مجلة بغداد للعلوم |
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| Online Access: | http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2619 |
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| description | Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C4 bonds .It is reasonable to presume that C5-H5 bonds are broken first when a acenaphthylene molecule is exposed to thermal cracking. It seems that the characteristic planarity for the polyaromatic hydrocarbons is an important factor to acquire the molecule structure of the required stability along the reaction path . The trends in the bond energies and the configuration structures are discussed . |
| format | Article |
| id | doaj-art-0c3fb7223da744d9be74705e3e00235e |
| institution | Kabale University |
| issn | 2078-8665 2411-7986 |
| language | English |
| publishDate | 2013-09-01 |
| publisher | University of Baghdad, College of Science for Women |
| record_format | Article |
| series | مجلة بغداد للعلوم |
| spelling | doaj-art-0c3fb7223da744d9be74705e3e00235e2025-08-20T03:34:05ZengUniversity of Baghdad, College of Science for Womenمجلة بغداد للعلوم2078-86652411-79862013-09-0110310.21123/bsj.10.3.1071-1081Theoretical Study of Thermal Cracking For Acenaphthylene MoleculeBaghdad Science JournalDensity Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C4 bonds .It is reasonable to presume that C5-H5 bonds are broken first when a acenaphthylene molecule is exposed to thermal cracking. It seems that the characteristic planarity for the polyaromatic hydrocarbons is an important factor to acquire the molecule structure of the required stability along the reaction path . The trends in the bond energies and the configuration structures are discussed .http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2619C-H rupture and C-C rupture , DFT calculations, thermal cracking , acenaphthylene |
| spellingShingle | Baghdad Science Journal Theoretical Study of Thermal Cracking For Acenaphthylene Molecule مجلة بغداد للعلوم C-H rupture and C-C rupture , DFT calculations, thermal cracking , acenaphthylene |
| title | Theoretical Study of Thermal Cracking For Acenaphthylene Molecule |
| title_full | Theoretical Study of Thermal Cracking For Acenaphthylene Molecule |
| title_fullStr | Theoretical Study of Thermal Cracking For Acenaphthylene Molecule |
| title_full_unstemmed | Theoretical Study of Thermal Cracking For Acenaphthylene Molecule |
| title_short | Theoretical Study of Thermal Cracking For Acenaphthylene Molecule |
| title_sort | theoretical study of thermal cracking for acenaphthylene molecule |
| topic | C-H rupture and C-C rupture , DFT calculations, thermal cracking , acenaphthylene |
| url | http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2619 |
| work_keys_str_mv | AT baghdadsciencejournal theoreticalstudyofthermalcrackingforacenaphthylenemolecule |