Photo-induced Dissociation of the N1–H Bond in the Imino Tautomers of Isocytosine in Water Medium
The imino tautomers of isocytosine were objects of investigation at the TD-DFT level of theory - TD BLYP/6-311++G(d,p). We studied the mechanisms of the H1-N detachment in these tautomers through excited-state reaction paths. It was proposed that these transformations occur through the [.sup.1][pi][...
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| Veröffentlicht in: | Croatica Chemica Acta 2020-04, Vol.93 (2), p.97-8 |
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| container_title | Croatica Chemica Acta |
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| creator | Dimitrov, Blagovest H. Delchev, Vassil B. |
| description | The imino tautomers of isocytosine were objects of investigation at the TD-DFT level of theory - TD BLYP/6-311++G(d,p). We studied the mechanisms of the H1-N detachment in these tautomers through excited-state reaction paths. It was proposed that these transformations occur through the [.sup.1][pi][sigma] (*) excited-state reaction paths of the imino tautomers. The mechanisms involve dissociations of the N1-H bonds in the tautomers and lead to crossings between the reaction paths of [.sup.1][pi][sigma] (*) and [S.sub.0] electronic states. One can suppose that such processes would facilitate the tautomerizations of the imino tautomers if further mechanisms have been found. Keywords: conical intersections, TD-DFT calculations, excited states, H-detachments mechanisms, isocytosine. |
| doi_str_mv | 10.5562/cca3659 |
| format | Article |
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We studied the mechanisms of the H1-N detachment in these tautomers through excited-state reaction paths. It was proposed that these transformations occur through the [.sup.1][pi][sigma] (*) excited-state reaction paths of the imino tautomers. The mechanisms involve dissociations of the N1-H bonds in the tautomers and lead to crossings between the reaction paths of [.sup.1][pi][sigma] (*) and [S.sub.0] electronic states. One can suppose that such processes would facilitate the tautomerizations of the imino tautomers if further mechanisms have been found. 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| source | EZB-FREE-00999 freely available EZB journals |
| subjects | Computer software industry conical intersections Electron states Energy Excitation excited states H-detachments mechanisms isocytosine Tautomers TD-DFT calculations |
| title | Photo-induced Dissociation of the N1–H Bond in the Imino Tautomers of Isocytosine in Water Medium |
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