An approach to quantum chemical consideration of "hydride" transfer reaction
An approach to the quantum chemical study of "hydride ion" transfer has been proposed, according to which the sequences of changes in ionization potentials, enthalpies and free energies of the affinities to the hydride ion, to the hydrogen atom and to the proton of substrates molecules and...
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2004-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2004/0352-51390406431P.pdf |
| _version_ | 1828923791351218176 |
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| author | Pankratov Alexei N. Drevko Boris I. |
| author_facet | Pankratov Alexei N. Drevko Boris I. |
| author_sort | Pankratov Alexei N. |
| collection | DOAJ |
| description | An approach to the quantum chemical study of "hydride ion" transfer has been proposed, according to which the sequences of changes in ionization potentials, enthalpies and free energies of the affinities to the hydride ion, to the hydrogen atom and to the proton of substrates molecules and their derivatives (cations, radicals, anions), are compared with the experimentally substantiated series of "hydride" mobility. It has been established that the experimental series of "hydride" mobility for six chalcogenopyrans based on "semicyclic" 1,5-diketones is in conformity with the computed ionization potentials of themolecules, and with the affinity of the corresponding radicals to the hydrogen atom involved in the transfer. The direct splitting-out of the hydride ion and the primary deprotonation of the substrates followed by the withdrawal of two electrons was elucidated to be unlikely. Feasible are the mechanisms of "hydride" mobility, the first step of which consists of electron or hydrogen atom transfer from the chalcogenopyrans molecules. |
| first_indexed | 2024-12-13T22:45:38Z |
| format | Article |
| id | doaj.art-9dc6c889dad04694b93f48fff05ef7a0 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-12-13T22:45:38Z |
| publishDate | 2004-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-9dc6c889dad04694b93f48fff05ef7a02022-12-21T23:28:45ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212004-01-0169643143910.2298/JSC0406431P0352-51390406431PAn approach to quantum chemical consideration of "hydride" transfer reactionPankratov Alexei N.0Drevko Boris I.1Department of Chemistry, N. G. Chernyshevskii Saratov State University, Saratov, RussiaDepartment of Chemistry, N. G. Chernyshevskii Saratov State University, Saratov, RussiaAn approach to the quantum chemical study of "hydride ion" transfer has been proposed, according to which the sequences of changes in ionization potentials, enthalpies and free energies of the affinities to the hydride ion, to the hydrogen atom and to the proton of substrates molecules and their derivatives (cations, radicals, anions), are compared with the experimentally substantiated series of "hydride" mobility. It has been established that the experimental series of "hydride" mobility for six chalcogenopyrans based on "semicyclic" 1,5-diketones is in conformity with the computed ionization potentials of themolecules, and with the affinity of the corresponding radicals to the hydrogen atom involved in the transfer. The direct splitting-out of the hydride ion and the primary deprotonation of the substrates followed by the withdrawal of two electrons was elucidated to be unlikely. Feasible are the mechanisms of "hydride" mobility, the first step of which consists of electron or hydrogen atom transfer from the chalcogenopyrans molecules.http://www.doiserbia.nb.rs/img/doi/0352-5139/2004/0352-51390406431P.pdf"hydride" transferreaction mechanismstheory – experiment correlationquantum chemical considerationchalcogenopyrans |
| spellingShingle | Pankratov Alexei N. Drevko Boris I. An approach to quantum chemical consideration of "hydride" transfer reaction Journal of the Serbian Chemical Society "hydride" transfer reaction mechanisms theory – experiment correlation quantum chemical consideration chalcogenopyrans |
| title | An approach to quantum chemical consideration of "hydride" transfer reaction |
| title_full | An approach to quantum chemical consideration of "hydride" transfer reaction |
| title_fullStr | An approach to quantum chemical consideration of "hydride" transfer reaction |
| title_full_unstemmed | An approach to quantum chemical consideration of "hydride" transfer reaction |
| title_short | An approach to quantum chemical consideration of "hydride" transfer reaction |
| title_sort | approach to quantum chemical consideration of hydride transfer reaction |
| topic | "hydride" transfer reaction mechanisms theory – experiment correlation quantum chemical consideration chalcogenopyrans |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2004/0352-51390406431P.pdf |
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