Author(s)

Mikhail Yu. Gorbachev, Natalia N. Gorinchoy^*

Department of Physical and Quantum Chemistry, Institute of Chemistry, Academy of Sciences of Moldova, Kishinev, Republic of Moldova.

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.

Solubility in Water, Reaction Rate Constants, n-Alkanes, Nitronium Cations, Orbital Controlled Interactions, DFT Calculations

Yu. Gorbachev, M. and N. Gorinchoy, N. (2022) Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study. International Journal of Organic Chemistry, 12, 92-101. doi: 10.4236/ijoc.2022.122008.