Imidazole and its Saturated Derivatives Vs Pyrazole and it Saturated Derivatives: A Computational Study on Relative Stability
Possible structures of imidazole, pyrazole, and their semi saturated and fully saturated derivatives have been studied at the DFT and ab initio computational levels. Calculations have been performed using several computational schemes (BLYP, PBE0, CAM-B3LYP, wB97XD, M06, MP2, CBS-QB3, and G4 methods...
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| Format: | Article |
| Language: | English |
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PURKH
2019-12-01
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| Series: | To Chemistry Journal |
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| Online Access: | https://purkh.com/index.php/tochem/article/view/580 |
| _version_ | 1811319440337272832 |
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| author | Krzysztof Kazimierz Zborowski |
| author_facet | Krzysztof Kazimierz Zborowski |
| author_sort | Krzysztof Kazimierz Zborowski |
| collection | DOAJ |
| description | Possible structures of imidazole, pyrazole, and their semi saturated and fully saturated derivatives have been studied at the DFT and ab initio computational levels. Calculations have been performed using several computational schemes (BLYP, PBE0, CAM-B3LYP, wB97XD, M06, MP2, CBS-QB3, and G4 methods have been employed) and the 6-311++G** basis set. The most stable structures for each group of studied compounds (tautomers of native imidazole and pyrazole, tautomers of their semi saturated derivatives, and fully saturated derivatives) have been determined. In general species with imidazole ring are more stable than those with pyrazole one. The discussion of this phenomenon origin, especially the influence of aromaticity as well as distributions of total charge and energy among atoms are thoroughly discussed. |
| first_indexed | 2024-04-13T12:42:21Z |
| format | Article |
| id | doaj.art-faaea521a1c44030a7064da5ada36d56 |
| institution | Directory Open Access Journal |
| issn | 2581-7507 |
| language | English |
| last_indexed | 2024-04-13T12:42:21Z |
| publishDate | 2019-12-01 |
| publisher | PURKH |
| record_format | Article |
| series | To Chemistry Journal |
| spelling | doaj.art-faaea521a1c44030a7064da5ada36d562022-12-22T02:46:28ZengPURKHTo Chemistry Journal2581-75072019-12-014580Imidazole and its Saturated Derivatives Vs Pyrazole and it Saturated Derivatives: A Computational Study on Relative StabilityKrzysztof Kazimierz Zborowski0Jagiellonian UniversityPossible structures of imidazole, pyrazole, and their semi saturated and fully saturated derivatives have been studied at the DFT and ab initio computational levels. Calculations have been performed using several computational schemes (BLYP, PBE0, CAM-B3LYP, wB97XD, M06, MP2, CBS-QB3, and G4 methods have been employed) and the 6-311++G** basis set. The most stable structures for each group of studied compounds (tautomers of native imidazole and pyrazole, tautomers of their semi saturated derivatives, and fully saturated derivatives) have been determined. In general species with imidazole ring are more stable than those with pyrazole one. The discussion of this phenomenon origin, especially the influence of aromaticity as well as distributions of total charge and energy among atoms are thoroughly discussed.https://purkh.com/index.php/tochem/article/view/580ImidazolePyrazoleStabilityQuantum ChemistryComputational Chemistry |
| spellingShingle | Krzysztof Kazimierz Zborowski Imidazole and its Saturated Derivatives Vs Pyrazole and it Saturated Derivatives: A Computational Study on Relative Stability To Chemistry Journal Imidazole Pyrazole Stability Quantum Chemistry Computational Chemistry |
| title | Imidazole and its Saturated Derivatives Vs Pyrazole and it Saturated Derivatives: A Computational Study on Relative Stability |
| title_full | Imidazole and its Saturated Derivatives Vs Pyrazole and it Saturated Derivatives: A Computational Study on Relative Stability |
| title_fullStr | Imidazole and its Saturated Derivatives Vs Pyrazole and it Saturated Derivatives: A Computational Study on Relative Stability |
| title_full_unstemmed | Imidazole and its Saturated Derivatives Vs Pyrazole and it Saturated Derivatives: A Computational Study on Relative Stability |
| title_short | Imidazole and its Saturated Derivatives Vs Pyrazole and it Saturated Derivatives: A Computational Study on Relative Stability |
| title_sort | imidazole and its saturated derivatives vs pyrazole and it saturated derivatives a computational study on relative stability |
| topic | Imidazole Pyrazole Stability Quantum Chemistry Computational Chemistry |
| url | https://purkh.com/index.php/tochem/article/view/580 |
| work_keys_str_mv | AT krzysztofkazimierzzborowski imidazoleanditssaturatedderivativesvspyrazoleanditsaturatedderivativesacomputationalstudyonrelativestability |