Yazar "YILMAZ, MÜCAHIT" seçeneğine göre listele

Listeleniyor 1 - 2 / 2
  • Küçük Resim Yok
    Öğe
    Investigation of Intermolecular Interactions of 2-Acetoxybenzoic Acid with Hirshfeld Surfaces
    (2025) KEBİROĞLU, Mehmet Hanifi; YILMAZ, MÜCAHIT
    In this study, the crystal structure and intermolecular interactions of acetoxybenzoic acid were analyzed. Through crystal structure analysis, the arrangement of carbon (C), oxygen (O), and hydrogen (H) atoms, along with their chemical bonds, was determined. It was identified that oxygen atoms impart polar character to the molecule and play a significant role in intermolecular interactions, such as hydrogen bonding. Hirshfeld surface analysis, performed using CrystalExplorer software, focused on the interactions of the molecule with solvent molecules. This analysis provided a more comprehensive understanding of molecular interactions and structure. Additionally, properties such as electron density, curvature, and surface shape indices were mapped. The structural and electronic properties of acetoxybenzoic acid were visualized, offering a deeper understanding of its chemical and physical properties. XRD analysis revealed the crystallinity of the molecule and provided detailed insights into the crystal structure through the position of the peaks. This study illuminated the molecular structure and interaction properties of acetoxybenzoic acid, contributing to predictions of reactivity at the molecular level.
  • Küçük Resim Yok
    Öğe
    Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods
    (2024) YILMAZ, MÜCAHIT; KEBİROĞLU, Mehmet Hanifi
    Norepinephrine plays an important role in many processes such as stress response, attention, alertness, blood pressure regulation, neurotransmission and emotional states. In this study, the molecule was optimized in order to get knowledge about the formation of the Ca+2 doped norepinephrine complex and the functions of norepinephrine in neurotransmission or other cellular processes by interacting with calcium. Quantum mechanical calculations such as FT-IR, Nuclear Magnetic Resonance (NMR), HO-MO-LUMO structure with the energy level diagram, UV-visible absorption, The density of states (DOS) of the optimized molecule were performed. The physical and chemical structure characteristics of the norepinephrine molecule and the change of its structural properties by molecular bonding with Ca+2 were investigated.