%0 Journal Article
%T Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study
%A Mikhail Yu. Gorbachev
%A Natalia N. Gorinchoy
%J International Journal of Organic Chemistry
%P 92-101
%@ 2161-4695
%D 2022
%I Scientific Research Publishing
%R 10.4236/ijoc.2022.122008
%X The new
theoretical models describe both the solubility </span><i><span style=\"font-family:Verdana;\">S</span></i><span style=\"font-family:Verdana;\"> of the shot chain
n-alkanes in water at 298.15 K, and their reaction rate constants </span><i><span style=\"font-family:Verdana;\">k</span></i><span style=\"font-family:Verdana;\"> with
nitronium cation NO</span><sub><span style=\"font-family:Verdana;\">2</span></sub><sup><span style=\"font-family:Verdana;\">+ </span></sup><span style=\"font-family:Verdana;\">at 293.15 K on the basis of their
molecular orbital characteristics. It is shown that both the quantities </span><i><span style=\"font-family:Verdana;\">S</span></i><span style=\"font-family:Verdana;\"> and </span><i><span style=\"font-family:Verdana;\">k</span></i><span style=\"font-family:Verdana;\"> are determined by the </span><span><span style=\"font-family:Verdana;\">energies </span><i><span style=\"font-family:Verdana;\">E</span></i><i><sub><span style=\"font-family:Verdana;\">orb</span></sub></i><span style=\"font-family:Verdana;\"> of the specific virtual
(for </span><i><span style=\"font-family:Verdana;\">S</span></i><span style=\"font-family:Verdana;\">) and occupied (for </span><i><span style=\"font-family:Verdana;\">k</span></i><span style=\"font-family:Verdana;\">) molecular or</span></span><span style=\"font-family:Verdana;\">bitals of these
n-alkanes. The obtained regression equations confirm the theoretically found
dependences of </span><i><span style=\"font-family:Verdana;\">S</span></i><span style=\"font-family:Verdana;\"> and </span><i><span style=\"font-family:Verdana;\">k</span></i><span style=\"font-family:Verdana;\"> on the absolute value of </span><i><span style=\"font-family:Verdana;\">E</span></i><i><sub><span style=\"font-family:Verdana;\">orb</span></sub></i><span style=\"font-family:Verdana;\">. This fact demonstrates
that the electronic structure particularities of the studied n-alkanes play </span></span><span style=\"font-family:Verdana;\">a</span><span style=\"font-family:Verdana;\"> crucial role in both their
above-mentioned physicochemical properties.
%K Solubility in Water
%K Reaction Rate Constants
%K n-Alkanes
%K Nitronium Cations
%K Orbital Controlled Interactions
%K DFT Calculations
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=117723