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

Autor:	Blagovest H. Dimitrov, Vassil B. Delchev
Rok vydání:	2020
Předmět:	chemistry.chemical_compound chemistry Hydrogen bond Excited state conical intersections TD-DFT calculations excited states H-detachments mechanisms isocytosine General Chemistry Isocytosine Photochemistry Tautomer Dissociation (chemistry)
Zdroj:	Croatica Chemica Acta Volume 93 Issue 2
ISSN:	1334-417X 0011-1643
DOI:	10.5562/cca3659
Popis:	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.
Databáze:	OpenAIRE
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