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 |
| Summary: | 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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| ISSN: | 1609-4042 2521-3407 |