1 Ocak 2024 Dergi makalesi Açık Erişim

Munar, Ipek; Ozer, Melike Ozkan; Fusco, Edoardo; Uner, Deniz; Aviyente, Viktorya; Buhl, Michael

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        "affiliation": "Bogazici Univ, Chem Dept, TR-34342 Istanbul, Turkiye", 
        "name": "Munar, Ipek"
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      {
        "affiliation": "Middle East Tech Univ, Chem Engn, TR-06800 Ankara, Turkiye", 
        "name": "Ozer, Melike Ozkan"
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        "affiliation": "Univ St Andrews, Ctr Magnet Resonance, EaStCHEM Sch Chem, St Andrews KY16 9ST, Scotland", 
        "name": "Fusco, Edoardo"
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      {
        "affiliation": "Middle East Tech Univ, Chem Engn, TR-06800 Ankara, Turkiye", 
        "name": "Uner, Deniz"
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      {
        "affiliation": "Bogazici Univ, Chem Dept, TR-34342 Istanbul, Turkiye", 
        "name": "Aviyente, Viktorya"
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        "affiliation": "Univ St Andrews, Ctr Magnet Resonance, EaStCHEM Sch Chem, St Andrews KY16 9ST, Scotland", 
        "name": "Buhl, Michael"
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    "description": "<p>Nitric acid dissociation in water is studied as a function of concentration, employing experimental techniques (H-1 NMR spectroscopy and calorimetry), quantum chemical methods (B3LYP and PBE functionals for molecular clusters) and molecular dynamics simulations (the PBE-D3 functional for solutions under periodic boundary conditions). The extent of dissociation, via proton transfer to a neighboring water molecule, as a function of concentration is studied computationally for molecular nitric acid clusters HNO3(H2O)(x) (x = 1-8), as well as periodic liquids (HNO3 mole fractions of 0.19 and 0.5, simulated at T = 300 K and 450 K). Despite the simple nature of these structural models, their computed and simulated average H-1 chemical shifts compare well with the experimental measurements in this study. Finally, the measured and calculated chemical shifts have shown reasonable relationships with the enthalpy change upon mixing of this binary complex.</p>", 
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    "title": "Dissociation of HNO<sub>3</sub> in water revisited: experiment and theory"
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