Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane
In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group ð¶2ð‘£w...
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| Format: | Article |
| Language: | English |
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University of Baghdad
2017-06-01
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| Series: | Ibn Al-Haitham Journal for Pure and Applied Sciences |
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| Online Access: | https://jih.uobaghdad.edu.iq/index.php/j/article/view/1086 |
| _version_ | 1818270274496233472 |
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| author | Samir Addy Salman |
| author_facet | Samir Addy Salman |
| author_sort | Samir Addy Salman |
| collection | DOAJ |
| description |
In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group ð¶2ð‘£where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule fromð·3â„Žto ð¶2ð‘£, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symmetry species. Finally the strain angular energy of molecules was calculated in a manner of isodesmic reaction
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| first_indexed | 2024-12-12T21:07:41Z |
| format | Article |
| id | doaj.art-7712b341ff4d44f090e6126ae3d0f685 |
| institution | Directory Open Access Journal |
| issn | 1609-4042 2521-3407 |
| language | English |
| last_indexed | 2024-12-12T21:07:41Z |
| publishDate | 2017-06-01 |
| publisher | University of Baghdad |
| record_format | Article |
| series | Ibn Al-Haitham Journal for Pure and Applied Sciences |
| spelling | doaj.art-7712b341ff4d44f090e6126ae3d0f6852022-12-22T00:11:59ZengUniversity of BaghdadIbn Al-Haitham Journal for Pure and Applied Sciences1609-40422521-34072017-06-01301Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of CyclopropaneSamir Addy Salman In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group ð¶2ð‘£where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule fromð·3â„Žto ð¶2ð‘£, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symmetry species. Finally the strain angular energy of molecules was calculated in a manner of isodesmic reaction https://jih.uobaghdad.edu.iq/index.php/j/article/view/1086cyclopropanone, cyclopropandione, cyclopropantrione, cyclopropane ketones |
| spellingShingle | Samir Addy Salman Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane Ibn Al-Haitham Journal for Pure and Applied Sciences cyclopropanone, cyclopropandione, cyclopropantrione, cyclopropane ketones |
| title | Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane |
| title_full | Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane |
| title_fullStr | Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane |
| title_full_unstemmed | Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane |
| title_short | Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane |
| title_sort | quantum mechanical study using the dft method of the structure stability and vibrationalmosion of the ketones of cyclopropane |
| topic | cyclopropanone, cyclopropandione, cyclopropantrione, cyclopropane ketones |
| url | https://jih.uobaghdad.edu.iq/index.php/j/article/view/1086 |
| work_keys_str_mv | AT samiraddysalman quantummechanicalstudyusingthedftmethodofthestructurestabilityandvibrationalmosionoftheketonesofcyclopropane |