Izvorni znanstveni članak

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.org/0000-0002-8305-413X ; University of Plovdiv Paisii Hilendarski, Department of Physical Chemistry, 24 Tzar Asen, 4000 Plovdiv, Bulgaria

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

Datum izdavanja:

11.10.2020.

Posjeta: 1.150 *