Browsing by Author "Irak, Zeynep Turhan"

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Investigation of Tadf Properties of Novel Donor-Acceptor Type Pyrazine Derivatives
(Soc Chilena Quimica, 2019) Irak, Zeynep Turhan; Gumus, Aysegul; Gumus, Selcuk
In this study 2,3-dicyanopyrazine based acceptor was combined with donors to obtain Donor-Acceptor type potential thermally activated delayed fluorescence (TADF) emitters (1-10). All molecules' structural and electronic properties were computed theoretically at the level of Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT) with the application of three different hybrid functionals. Most of the designed structures have been found to possess the potential to be TADF compounds because they have very narrow energy gap between their first excited singlet and triplet states. As a result, 6-10 molecular pyrazine derivative has been calculated as the best candidate for the purpose. Moreover, having 0.90 eV interfrontier molecular orbital energy band gap, compound 6 has a very strong potential to serve as an efficient OLED material.
Investigation of the Aromaticity of Mono, Di, Tri and Tetraazaphenanthrene Derivatives
(Walter de Gruyter Gmbh, 2020) Ozturk, Erhan; Irak, Zeynep Turhan; Karakoyun, Necdet; Gumus, Aysegul; Gumus, Selcuk
In this chapter mono, di, tri and tetraaza substituted phenanthrene derivatives have been investigated computationally with B3LYP/6-31 + G(d,p) level of theory. Substitution of carbon atom of the main structure with nitrogen obviously disturbs the aromaticity, indeed it decreases it. Thus, the idea of regaining of the aromaticity back by using electron withdrawing groups came across. As a result of the computational calculations, energetically most unfavored structures have been found to be those where aza substitutiona are vicinal. Secondly, the aromaticities of the present species depend on the position of the centric substituent. In addition, the effect position of the side substituent has been considered. The system becomes more aromatic (possess greater negative NICS values or smaller HOMA value) when the electron withdrawing atoms or groups are adjacent to the centrically substituted heteroatoms.
A Theoretical Application of Click Reaction To Obtain Heterotricyclic Compounds
(Mdpi, 2016) Irak, Zeynep Turhan; Gumus, Selcuk
1,3-dipolar cycloaddition reactions are the ones which have been widely used for many years in the synthesis of five-membered heterocyclic compounds, take an important place in synthetic organic chemistry. Even though they are very useful, they have been used in the synthesis of significant natural products since early 1980s. In this study, we examined intramolecular synthesis of tricyclic products with the Click Reaction mechanisms, theoretically. The use of azide substituted five and six membered cyclic starting materials and provided obtaining heterotricyclic compounds in one step. Derivatization was performed by changing the ring size (m) and varying substituent (R). The reaction coordinates for all reactions were formed upon finding intermediates and transition states.