|Conţinutul numărului revistei|
| SM ISO690:2012|
GORBACHOV, Mikhail; GORINCHOY, Natalia; ARSENE, Ion. Surface tension of near-boiling liquids with intramolecular πσ*-hyperconjugation: DFT calculations. In: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya. 2017, nr. 7(43), pp. 108-112. ISSN -.
|Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya|
|Numărul 7(43) / 2017 / ISSN - /ISSNe 1070-3284|
It has been shown by means of the DFT calculations that the surface tension of various organic near-boiling liquids, whose molecules possess the πσ*-hyperconjugation between their π-electronic systems and the antibonding σ*-type molecular orbitals of methyl groups depends linearly on the specific molecular parameter of these liquids which includes the one-particle binding energy as a multiplier. This energy is proportional to both the sum of all pz- and σ*-orbitals taking part in the one-particle πσ*-hyperconjugation phenomenon and the energy Eorb of the occupied molecular orbital which enters the surface supramolecular electron πσ*-system. The found linear regression equation allows one to calculate the surface tension of the above liquids basing on the DFT calculations.
DFT calculations, Near-boiling liquids, One-particle πσ*-hyperconjugation,