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https://doi.org/10.1021/jp054434y

has been cited by the following article:

• TITLE: Key Role of Some Specific Occupied Molecular Orbitals of Short Chain n-Alkanes in Their Surface Tension and Reaction Rate Constants with Hydroxyl Radicals: DFT Study

  AUTHORS: Mikhail Yu Gorbachev, Natalia N. Gorinchoy, Ion Arsene

  KEYWORDS: Surface Tension, Reaction Rate Constants, n-Alkanes, Hydroxyl Radicals, Dispersion Attraction, Orbital Controlled Interactions, DFT Calculations

  JOURNAL NAME: International Journal of Organic Chemistry, Vol.11 No.1, January 29, 2021

  ABSTRACT: Basing on the DFT calculations we propose the new theoretical model which describes both the surface tension σ of the short chain n-alkanes at their normal boiling points and their reaction rate constants with hydroxyl radicals OH• (at 297 ± 2 K) on the basis of their molecular orbital electronic characteristics. It has been shown that intermolecular dispersion attraction within the surface liquid monolayer of these compounds, as well as their reaction rate constants k with OH• radicals are determined by the energies Eorb of the specific occupied molecular orbitals which are the same in the determination of both the above physico-chemical characteristics of the studied n-alkanes. The received regression equations confirm the theoretically found dependences between the quantities of σ and k and the module |Eorb|. For the compounds under study this fact indicates the key role of their electronic structure particularities in determination of both the physical (surface tension) and the chemical (reaction rate constants) properties.