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

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