In the first part this thesis, the solvent effect on thiol-ene reaction kinetics is elucidated. The effect of polar media on the reaction kinetics is taken into account by using the transition state theory, the reactivities ...

One of the most important constants in chemistry is the ionization (dissociation) constant (pKa). Estimating the pKa value(s) for a potential drug is critical, especially since computations are considerably less expensive ...

The asymmetric Diels-Alder reaction has attracted much interest for decades. Most recently, interest in the use of catalysts in cycloadditions has gained momentum due to their capacity to provide complex stereoselectivity ...

Organic solar cells are one kind of renewable energy. In this study, 50 different donor-acceptor oligomers, which were used for photovoltaic materials, were investigated by using 5 different acceptors, which are ...

The conformational equilibria of 6-substituted-1,4-dioxospiro-[4.5]decanes and 7substituted-1,5-dioxospiro [5.5]undecanes, relatively complex polar systems, with substituents X=-CH3, -F, -CI, -CN, -OH, -OCH3, -N02 have ...

In this dissertation, the thermal decompositions of ethane, 1,1,2,2-tetrafl uoroethane, pentafl uoroethane and hexafl uoroethane have been subjected to a theoretical treatment i n terms of the quantum statistical RRKM ...

In the first part of this dissertation, computer-aided drug design approaches, structurebased methodologies such as docking, molecular dynamics simulations and Gibbs free energy calculations with Molecular Mechanics-Generalized ...

In this study the conformational analysis of 2-(4-substituted-phenyl)seleno-1,3-dithiane with H, Cl, F, CH3, CF3, NO2, OCH3 and N(CH3)2 substituents have been studied computationally both in gas phase and in solvent with ...

This study is a theoretical assessment of thermally activated delayed fluorescence (TADF) features of fourteen molecules. The analysis based on three different descriptors; the twisting angle (α), Φs index and ∆ES−T. The ...

Demidation of proteins is a topic of wide interest that has been subject to experimental and theoretical studies. Deamidation is a nonenzymatic and spontaneous process that converta asparagine conformational changes in ...