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Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study
Department of Physical and Quantum Chemistry, Institute of Chemistry, Academy of Sciences of Moldova, Kishinev, Republic of Moldova
Department of Physical and Quantum Chemistry, Institute of Chemistry, Academy of Sciences of Moldova, Kishinev, Republic of Moldova
- 1 Department of Physical and Quantum Chemistry, Institute of Chemistry, Academy of Sciences of Moldova, Kishinev, Republic of Moldova
- 2 Department of Physical and Quantum Chemistry, Institute of Chemistry, Academy of Sciences of Moldova, Kishinev, Republic of Moldova
International Journal of Organic Chemistry·Volume 12 (2022)·Pages 92–101·Published 19 April 2022·DOI10.4236/ijoc.2022.122008
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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 NO 2 + 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 or bitals 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.
KeywordsSolubility in WaterReaction Rate Constantsn-AlkanesNitronium CationsOrbital Controlled InteractionsDFT Calculations
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