Phototautomerism of Isocytosine in a Water Medium: Theoretical and Experimental Study

Autor:	B. H. Dimitrov, Vassil B. Delchev, Rumyana Bakalska
Rok vydání:	2019
Předmět:	Inorganic Chemistry chemistry.chemical_compound Chemistry Computational chemistry Materials Chemistry Time-dependent density functional theory Isocytosine Physical and Theoretical Chemistry Tautomer
Zdroj:	Journal of Structural Chemistry. 60:898-908
ISSN:	1573-8779 0022-4766
DOI:	10.1134/s0022476619060040
Popis:	We have carried out a combined theoretical (at the TDDFT BLYP/6-311++G** level of theory) and experimental study of the mechanism of phototautmerization of the N(3)H oxo tautomer of isocytosine dissolved in a water medium. The study reveals that this photoreaction occurs along the 1πσ* excited-state reaction paths of the oxo and hydroxy tautomers of the compound through conical intersections S0/S1. The last strucutres are located at the CASSCF level for both tautomers.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7e030e271aa660be9f64d84fb04c6953 https://doi.org/10.1134/s0022476619060040 Zobrazit plný text záznamu Plný text ve formátu PDF