Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods
We report some experimental bond distances and computational models of six ruthenium bonds obtained from DFT to higher computational methods like MP2 and CCSD. The bonds distances, geometrical RMSD, and the thermodynamic properties of the models from different computational methods are similar. It i...
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| Format: | Article |
| Language: | English |
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Wiley
2016-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2016/3672062 |
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| author | Adebayo A. Adeniyi Peter A. Ajibade |
| author_facet | Adebayo A. Adeniyi Peter A. Ajibade |
| author_sort | Adebayo A. Adeniyi |
| collection | DOAJ |
| description | We report some experimental bond distances and computational models of six ruthenium bonds obtained from DFT to higher computational methods like MP2 and CCSD. The bonds distances, geometrical RMSD, and the thermodynamic properties of the models from different computational methods are similar. It is observed that optimization of molecules of many light atoms with different functional methods results in significant geometrical variation in the values and order of the computed properties. The values of the hyperpolarizabilities, HOMO, LUMO, and isotropic and anisotropic shielding are found to depend greatly on the type of the functional used and the geometrical variation rather than on the nature of basis set used. However, all the methods rated modelled Ru-S, Ru-Cl, and Ru-O bonds as having the highest hyperpolarizabilities values. The infrared spectra data obtained from the different computational methods are significantly different from each other except for MP2 and CCSD which are found to be very similar. |
| format | Article |
| id | doaj-art-930e6952fa9444afb82b0d204f5d75b0 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-930e6952fa9444afb82b0d204f5d75b02025-02-03T01:11:55ZengWileyJournal of Chemistry2090-90632090-90712016-01-01201610.1155/2016/36720623672062Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational MethodsAdebayo A. Adeniyi0Peter A. Ajibade1Department of Chemistry, University of Fort Hare, Private Bag Box X1314, Alice 5700, South AfricaDepartment of Chemistry, University of Fort Hare, Private Bag Box X1314, Alice 5700, South AfricaWe report some experimental bond distances and computational models of six ruthenium bonds obtained from DFT to higher computational methods like MP2 and CCSD. The bonds distances, geometrical RMSD, and the thermodynamic properties of the models from different computational methods are similar. It is observed that optimization of molecules of many light atoms with different functional methods results in significant geometrical variation in the values and order of the computed properties. The values of the hyperpolarizabilities, HOMO, LUMO, and isotropic and anisotropic shielding are found to depend greatly on the type of the functional used and the geometrical variation rather than on the nature of basis set used. However, all the methods rated modelled Ru-S, Ru-Cl, and Ru-O bonds as having the highest hyperpolarizabilities values. The infrared spectra data obtained from the different computational methods are significantly different from each other except for MP2 and CCSD which are found to be very similar.http://dx.doi.org/10.1155/2016/3672062 |
| spellingShingle | Adebayo A. Adeniyi Peter A. Ajibade Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods Journal of Chemistry |
| title | Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods |
| title_full | Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods |
| title_fullStr | Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods |
| title_full_unstemmed | Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods |
| title_short | Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods |
| title_sort | exploring the ruthenium ligands bond and their relative properties at different computational methods |
| url | http://dx.doi.org/10.1155/2016/3672062 |
| work_keys_str_mv | AT adebayoaadeniyi exploringtherutheniumligandsbondandtheirrelativepropertiesatdifferentcomputationalmethods AT peteraajibade exploringtherutheniumligandsbondandtheirrelativepropertiesatdifferentcomputationalmethods |