Ayşegül Gümüş

Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds

Abstract 2,3-Dicyanopyrazine based acceptor was combined with a series of well studied donors to obtain donor-acceptor type potential thermally activated delayed fluorescence emitters. Their structural and electronic properties were computed theoretically at the level of density functional theory and time dependent density functional theory with the application of two different hybrid functionals and various basis sets. Almost all of the designed structures were computed to have the potential of being TADF compounds since they possess very narrow singlet-triplet gaps. Indeed, acridine-pyrazine (9) derivative was calculated to be the best candidate for the purpose among them.

Substituent Effect on the Aromaticity of Phosphazene

Important information about the possible reactions and other propeties of a molecule can be determined by the aromaticity. Therefore, measurement of aromaticity is very important. Although there are a few applications for the determination of aromaticity, Nucleus Independent Chemical Shift (NICS) calculations provide the easiest computation and best approach to the discussion. Phosphazene is a nonaromatic material with structural resemblance to benzene. Phosphazenes nonaromatic character can be modified by subtitution of the hydrogen atoms on phosphorous atoms with electron donating or withdrawing groups.

Isoquinoline-substituted hybrid compounds: synthesis and computational studies

The one-pot synthesis of novel 1,4-disubstituted 1,2,3-triazoles from isoquinoline-substituted homopropargyl alcohol backbone is described (42-88% yields). A ring closing metathesis (RCM) reaction and an intramolecular Pauson-Khand reaction (PKR) of enyne system derived from a homopropargyl alcohol backbone to afford the corresponding isoquinoline-substituted dihydropyran and cyclopentenone-pyran, respectively, are also described (54% and 78% yields). Information about the structural, electronic and physico-chemical properties of the novel compounds, obtained by density functional theory application, is also reported.

Chemoenzymatic synthesis of a 1,2,3-triazolo- δ-lactone derivative

Abstract The stereoselective synthesis of a 1,2,3-triazolo-δ-lactone (+)-6 derived from a homoallyl alcohol (S)-(-)-1 backbone was accomplished. 2-Thienyl-substituted allyl alcohol rac-1 was efficiently resolved through enzymatic method with high ee (95%) and known stereochemistry. An enantiomerically enriched azidoalcohol (+)-4 derived from a homoallyl alcohol was subjected to the Huisgen 1,3-dipolar cycloaddition reaction with diethyl acetylenedicarboxylate, followed by intramolecular cyclization of the corresponding cycloadduct (+)-5, to yield the 1,2,3-triazolo-δ-lactone derivative.