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：Mikhail Yu. Gorbachev Natalia N. Gorinchoy Mikhail Yu. Gorbachev;Natalia N. Gorinchoy(Department of Physical and Quantum Chemistry, Institute of Chemistry, Academy of Sciences of Moldova, Kishinev, Republic of Moldova)

机构地区：[1]Department of Physical and Quantum Chemistry, Institute of Chemistry, Academy of Sciences of Moldova, Kishinev, Republic of Moldova

出　　处：《International Journal of Organic Chemistry》2022年第2期92-101,共10页有机化学国际期刊（英文）

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 E_orb 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 E_orb. This fact demonstrates that the electronic structure particularities of the studied n-alkanes play a crucial role in both their above-mentioned physicochemical properties.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 E_orb 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 E_orb. This fact demonstrates that the electronic structure particularities of the studied n-alkanes play a crucial role in both their above-mentioned physicochemical properties.

关 键 词：Solubility in Water Reaction Rate Constants N-ALKANES Nitronium Cations Orbital Controlled Interactions DFT Calculations 

分 类 号：O62[理学—有机化学]