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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