TITLE:
Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study
AUTHORS:
Mikhail Yu. Gorbachev, Natalia N. Gorinchoy
KEYWORDS:
Solubility in Water, Reaction Rate Constants, n-Alkanes, Nitronium Cations, Orbital Controlled Interactions, DFT Calculations
JOURNAL NAME:
International Journal of Organic Chemistry,
Vol.12 No.2,
June
9,
2022
ABSTRACT: 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.