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 SM ISO690:2012GORBACHEV, Mikhail, GORINCHOY, Natalia, ARSENE, Ion. Surface tension of near-boiling liquids with intramolecular πσ*-hyperconjugation: DFT calculations. In: Journal of Molecular Liquids, 2017, vol. 237, pp. 108-112. ISSN 0167-7322. DOI: https://doi.org/10.1016/j.molliq.2017.04.069 |
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  Journal of Molecular Liquids |
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| Volumul 237 / 2017 / ISSN 0167-7322 | ||||||
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| DOI:https://doi.org/10.1016/j.molliq.2017.04.069 | ||||||
| Pag. 108-112 | ||||||
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It has been shown by means of the DFT calculations that the surface tension of various organic near-boiling liquids, whose molecules possess the pi sigma -hyperconjugation between their pi-electronic systems and the antibonding sigma-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 sigma-orbitals taking part in the one-particle pi sigma-hyperconjugation phenomenon and the energy Eorb of the occupied molecular orbital which enters the surface supramolecular electron pi sigma-system. The found linear regression equation allows one to calculate the surface tension of the above liquids basing on the DFT calculations. |
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| Cuvinte-cheie DFT calculations, surface tension |
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