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https://doi.org/10.5562/cca3659

Photo-induced Dissociation of the N1–H Bond in the Imino Tautomers of Isocytosine in Water Medium

Blagovest H. Dimitrov ; University of Plovdiv Paisii Hilendarski, Department of Physical Chemistry, 24 Tzar Asen, 4000 Plovdiv, Bulgaria
Vassil B. Delchev orcid id orcid.org/0000-0002-8305-413X ; University of Plovdiv Paisii Hilendarski, Department of Physical Chemistry, 24 Tzar Asen, 4000 Plovdiv, Bulgaria


Puni tekst: engleski pdf 2.201 Kb

str. 97-104

preuzimanja: 451

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Sažetak

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 1πσ* 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 1πσ* and S0 electronic states. One can suppose that such processes would facilitate the tautomerizations of the imino tautomers if further mechanisms have been found.

This work is licensed under a Creative Commons Attribution 4.0 International License.

Ključne riječi

conical intersections, TD-DFT calculations, excited states, H-detachments mechanisms, isocytosine

Hrčak ID:

244840

URI

https://hrcak.srce.hr/244840

Posjeta: 877 *