Person: ULAŞ, YELİZ
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ULAŞ
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YELİZ
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Publication Investigation of the relationship between the substituent and nonlinear optical properties in 2-(Phenyl ((4-vinylphenyl)amino) methyl)phenol derivative compounds by DFT method(Chem Soc Pakistan, 2021-06-01) Ulaş, Yeliz; ULAŞ, YELİZ; Fen Edebiyat Fakültesi; Kimya Bölümü; AAI-1944-2021In this study, NLO properties and substituent relationship of the recently synthesized three alkylaminophenol compounds, which have electron-donating and electron-withdrawing groups were investigated. The polarizability (), the anisotropy of the polarizability (), groundstate dipole moment (mu) and the first-order hyperpolarizability (beta) were studied. HF method and DFT/B3LYP, WB97XD methods with 6-311++ G(d,p) set were used for calculations. p-Nitroaniline was selected as a reference compound. Also, E-HOMO (the highest occupied molecular orbital energy), ELUMO(the lowest unoccupied molecular orbital energy), HOMO- LUMO energy gap (Delta E), molecular surface and FMOs analysis were studied.Publication Theoretical and experimental investigation of 2-((4-(hydroxymethyl)phenyl)(pyrrolidin-1-yl) methyl)phenol: Synthesis, spectroscopic (FTIR, UV, NMR) studies, and nlo analysis(Pleiades Publishing, 2021-03-01) Ulaş, Yeliz; ULAŞ, YELİZ; Fen Edebiyat Fakültesi; Kimya Bölümü; AAI-1944-2021A 2-((4-(hydroxymethyl)phenyl)(pyrrolidin-1-yl)methyl)phenol molecule is a biologically important alkylaminophenol compound. In the study, this new alkylaminophenol compound is synthesized by the Petasis reaction. The structural analysis of the molecule is performed by FTIR, H-1, C-13 NMR, and UV-Vis spectrometry and supported by the computational spectral studies. The structural properties and quantum chemical calculations are carried out using the density functional theory (DFT) at the B3LYP and B3PW91 level with a 6-311++G(d,p) basis set. The NMR data are calculated by means of the GIAO method; the TD-DFT method is used for UV-Vis spectroscopy. In addition, the electronic and structural properties (bond lengths, dihedral and bond angles), HOMO and LUMO energies, NLO analysis, thermodynamic parameters (rotation constants, entropy, thermal energy, thermal capacity), vibrational frequencies, electrostatic potential (MEP), excitation energies, Mulliken atomic charges, and oscillator strengths are investigated. The results show that the molecular properties of alkylaminophenol compounds are theoretically and experimentally compatible.Publication Use of anilines in the petasis reaction: Dft mechanistic study(Springer, 2022-03-01) Ulaş, Yeliz; ULAŞ, YELİZ; Kimya Bölümü; Fen Edebiyat Fakültesi; AAI-1944-2021Five 2-[(4-R-anilino)(phenyl)methyl]phenols with potential anticancer activity were synthesized by the Petasis reaction. Three of these compounds were previously unknown. All compounds were characterized by H-1 and C-13 NMR spectroscopy. Correlation analysis was performed between the C-13 NMR chemical shifts and Hammett substituent constants. The HOMO and LUMO energies were also calculated by the DFT B3LYP method using 6-311++G(d,p) basis set. In addition, electronic and structural characteristics such as molecular electrostatic potential (MEP) and Mulliken atomic charges, as well as thermodynamic parameters (rotation constants, entropy, thermal energy, thermal capacity), were calculated. A correlation between the theoretical electrophilicity index, which provides information on biological properties of compounds, and the substituent nature was analyzed. Molecular docking study was performed for 2-[(4-bromoanilino)(phenyl)methyl]phenol against the Borealin-Survivin complex from E. coli (PDB: 2RAW), and the binding energy was estimated at -6.8 kcal/mol.Publication Synthesis, spectroscopic characterization (FT-IR, NMR, UV), NPA, NBO, NLO, thermochemical analysis and molecular docking studies of 2-((4-hydroxyphenyl)(piperidin-1-yl)methyl)phenol(World Scientific, 2021-05-01) Ulaş, Yeliz; ULAŞ, YELİZ; Fen Edebiyat Fakültesi; Kimya Bölümü; AAI-1944-2021In this study, a new alkylaminophenol compound was synthesized and characterized by spectroscopic techniques (FT-IR, NMR, UV). The optimized molecular geometry and the vibrational wavenumbers were calculated using density functional theory (DFT) B3LYP/WB97XD and HF methods with 6-311++ G(d, p) basis set. Thus, theoretical data were compared within themselves before comparing with experimental data. The detailed interpretation of the vibrational spectra has been carried out by VEDA program. H-1-NMR and 13C-NMR chemical shifts of the compound were calculated using GIAO/IEFPCM method in CDCl3. Using time-dependent (TD-DFT) approach electronic properties such as HOMO and LUMO energies, the electronic spectrum of the title compound has been studied and reported. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Linear polarizability, anisotropic linear polarizability and hyperpolarizability values of the title compound were found to be higher than the values of the pNA compound that are used as a standard substance in the NLO analysis. Molecular electrostatic potential (MEP), the thermodynamic properties (heat capacity, entropy and enthalpy) were calculated. Also, to investigate the biological properties of the title compound, molecular docking was done with DNA(PDB ID: 414D). It has been observed that the effective interaction is hydrogen bonds.A new alkylaminophenol compound synthesized Calculated structural, electronic and thermodynamic properties by DFT/B3LYP, WB97XD and HF methods at 6-311++ G(d,p) level compared experimental data The various intra and intermolecular interactions were investigated Polarizability and Hyperpolarizability were computed It was seen by molecular docking that 2 - ((4-hydroxyphenyl) (piperidin-1-yl) methyl) phenol compound is a potential drug active substance.