Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study
Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study作者机构：Department of Physical and Quantum Chemistry Institute of Chemistry Academy of Sciences of Moldova Kishinev Republic of Moldova
出 版 物：《International Journal of Organic Chemistry》 (有机化学国际期刊（英文）)
年 卷 期：2022年第12卷第2期
页 面：92-101页
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
主 题：Solubility in Water Reaction Rate Constants n-Alkanes Nitronium Cations Orbital Controlled Interactions DFT Calculations
摘 要：The new theoretical models describe both the solubility S of the shot chain n-alkanes in water at 298.15 K, and their reaction rate constants k with nitronium cation NO2+ at 293.15 K on the basis of their molecular orbital characteristics. It is shown that both the quantities S and k are determined by the energies Eorb of the specific virtual (for S) and occupied (for k) molecular orbitals of these n-alkanes. The obtained regression equations confirm the theoretically found dependences of S and k on the absolute value of Eorb. This fact demonstrates that the electronic structure particularities of the studied n-alkanes play a crucial role in both their above-mentioned physicochemical properties.
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