Yazar "Kebiroğlu, Mehmet Hanifi" seçeneğine göre listele

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    Epinephrine Compound: Unveiling Its Optical and Thermochemical Properties via Quantum Computation Methods
    (Iranian Chemical Science and Technologies Association, 2023) Kareem, Rebaz Obaid; Kebiroğlu, Mehmet Hanifi; Hamad, Othman Abdulrahman; Kaygili, Omer; Bulut, Niyazi
    This study employs Density Functional Theory (DFT) methodology to comprehensively investigate the structural and physicochemical characteristics of epinephrine, a molecule of physiological relevance. By employing DFT approaches, a more precise description of epinephrine's structure and properties is achieved compared to prior studies. A detailed examination of epinephrine's structure and various properties, such as the Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), Band Gap (BG), Density of States (DOS), Fourier-Transform Infrared Spectroscopy (FT-IR), Ultraviolet (UV) absorption, and Natural Bond Orbital (NBO) analysis. Furthermore, we explore non-covalent interactions (NCI) through the examination of Reduced Density Gradient (RDG) and Molecular Electrostatic Potential (MEP) maps. Incorporating FT-IR results, we delve into the vibrational properties of epinephrine, highlighting C-H vibrations at 3700, 3176.20, and 2986.14 cm-1, along with specific vibrational modes of the benzene ring at 1558.43 and 1461.14 cm-1. Additionally, we provide a comprehensive analysis of epinephrine's thermochemical properties at temperatures ranging from 100 to 200 K under constant pressure conditions (1 atm), including optical transitions. This comprehensive investigation enhances our understanding of epinephrine's structure and properties, paving the way for a more profound comprehension of its biological and pharmacological significance. © 2023, Iranian Chemical Science and Technologies Association. All rights reserved.
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    Investigation of Electronic and Spectroscopic Properties of Phosphosilicate Glass Molecule (BioGlass 45S5) and Ti-BioGlass 45S5 by Quantum Programming
    (Eurasian Science Society (ESS), 2023) Kebiroğlu, Mehmet Hanifi; Kareem, Rebaz Obaid; Hamad, Othman Abdulrahman
    In this study, when a Ti atom is added to Phosphosilicate (BioGlass 45S5), its characterization is investigated using quantum chemical calculations. The STO-ground-state molecular 3G base-set HF approach was used to ensure that the shape of both Phosphosilicate and titanium Phosphosilicate (Ti-Phosphosilicate) was optimized. Many other quantum chemical properties were determined, such as the energy gap (EHOMO-ELUMO ), electronic properties, global reactivity, molecule electrostatic potential (MEP) on surfaces, and nuclear magnetic resonance (NMR), FT-IR were calculated at the B3LYP/STO-3G theory level. NMR shows eight peaks of the chemical shift values of the (H, O, P, and Si) molecule both Phosphosilicate and Ti-Phosphosilicate. Some examples of thermodynamic quantities include entropy (S), molar heat capacity (Cv), and thermal energy (E). According to MEP the negative-charged electrophilic reactivity region of the molecule is orange-red. Blue represents the positively charged nucleophilic reactive zone. The HOMO and LUMO energy gaps were smaller in Ti-Phosphosilicate, indicating that the moleculee under study had major chemical reactivity, biological activity, and polarizing ability. © 2023, Eurasian Science Society (ESS). All rights reserved.
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    Quantum Computing Analysis of Naphthalene Compound: Electronic Structure, Optical, and Thermochemical Approaches using DFT and HF
    (Sami Publishing Company, 2024) Hamad, Othman Abdulrahman; Kareem, Rebaz Obaid; Azeez, Yousif Hussein; Kebiroğlu, Mehmet Hanifi; Omer, Rebaz Anwar; Zebari, Osama Ismail Haji
    The novelty of the work lies in the application of quantum computing analysis, specifically employing density functional theory (DFT) and Hartree-Fock (HF) techniques with various basis sets (aug-cc-pVQZ, 3-21G, 6-31G, 6-311G, and SDD), this work examined the structure and characteristics of naphthalene. The theoretical nature of naphthalene's structure and characteristics: Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), band gap BG, density of state (DOS), Ultraviolet (UV), and Natural Bond Orbital (NBO) are explored. Several additional characteristics have been studied: thermochemical properties at standard temperature and pressure, and their optical properties (Optical BG with the indirect and direct transition). The DFT/aug-cc-pVQZ basis was used with a fixed value of 4.75 eV to determine the HOMO-LUMO gap of naphthalene in this investigation. We find that the gaps of 4.71, 4.873, and 4.74 eV, respectively, in a recent density-functional theory (DFT) study that agrees with our results. © 2024 by SPC (Sami Publishing Company).
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    Ru-486 ve Türevlerinin Optimize Edilmiş Durum Yoğunluğu (DOS) Analizi, UV-Görünür Bölge Spektroskopisi, NMR Spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) Haritalaması Üzerine İnceleme
    (2025) Kebiroğlu, Mehmet Hanifi; Ak, Fermin
    Misoprostol ile birlikte kullanıldığında, Ru-486 (Mifepriston) erken gebelik kaybının (EGK) yönetiminde son derece etkili ve invaziv olmayan bir seçenek sunarak cerrahi müdahalelere uygun bir alternatif sağlar. Bu çalışmada, Ru-486 molekülü ve türevlerinin (CH2CH3, CH3, F) yapısal ve spektroskopik özelliklerini hesaplamak için kuantum hesaplamalı kimya yöntemleri kullanılmıştır. Molekül, B3LYP/6-31G baz seti ile Yoğunluk Fonksiyonel Teorisi (DFT/B3LYP) kullanılarak optimize edilmiştir. Durum Yoğunluğu (DOS) Analizi, UV-Görünür Bölge Spektroskopisi, NMR Spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) Haritalaması incelenmiştir. HOMO-LUMO bant aralıkları 3,19–4,02 eV arasında belirlenen bileşiğin FT-IR spektrumunda temel titreşim pikleri 3076 cm⁻¹ değerinde gözlenmiş olup, UV-Vis analizinde maksimum absorpsiyon 408 nm dalga boyunda tespit edilmiştir. Ayrıca, karakterizasyon yöntemlerinin temel teorisi üzerine bir tartışma da dahil edilmiştir.
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    Spectroscopic Properties and Computational Studies of Phosphosilicate-Doped Compounds Including (F, Cl, Br)
    (Eurasian Science Society (ESS), 2024) Kareem, Rebaz Obaid; Mohammed, Bast Ahmed; Kebiroğlu, Mehmet Hanifi; Hamad, Othman Abdulrahman
    In this work, we added Cl, Br, and F atoms to the phosphate-silicate (PHS) molecule using the density functional theory (DFT) approach using a 6-31G basis set and the B3LYP level of theory. Numerous characteristics, including HOMO-LUMO, reduced density gradient (RDG), density of states (DOS), non-covalent interaction (NCI) theory, and molecular electrostatic potential (MEP) maps, were determined. The PHS molecule was found to have the higest softness (0.330 eV-1) and electronegativity (5.117 eV), along with a lower energy gap (3.029 eV). These features point to improved inhibitor efficiency, polarizability, and higher chemical activity. On the other hand, it also implies that compounds with pure PHS are less stable when analyzed through the lens of density functional theory, which results in a greater degree of chemical reactivity. © 2024, Eurasian Science Society (ESS). All rights reserved.