Interaction Energies in a System of Three Organic Molecules Versus Their Structure and Mutual Induction
| العنوان: | Interaction Energies in a System of Three Organic Molecules Versus Their Structure and Mutual Induction |
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| المؤلفون: | V. V. Komarov, Lothar Schmidt, Anna M. Popova, Hartmut Jungclas |
| المصدر: | Moscow University Physics Bulletin. 73:372-376 |
| بيانات النشر: | Allerton Press, 2018. |
| سنة النشر: | 2018 |
| مصطلحات موضوعية: | chemistry.chemical_classification, Materials science, Double bond, 010308 nuclear & particles physics, Intermolecular force, General Physics and Astronomy, Interaction energy, 01 natural sciences, Molecular physics, Dipole, chemistry, 0103 physical sciences, Moment (physics), Coulomb, Molecule, Physics::Chemical Physics, 010306 general physics, Dispersion (chemistry) |
| الوصف: | A method for the analysis of the interaction energies in a three-molecule nanocluster containing hydrocarbon molecules with double carbon–carbon bonds is presented. It is assumed that one of the molecules (pentene) has a dipole moment; the other two (aromatic molecules) have no dipole moments. The molecules in the considered three-molecule nanocluster are bounded by the long-range dispersion and induction interactions with the Coulomb repulsive forces at short intermolecular distances taken into account. Analytical expressions are obtained in terms of the presented method to calculate the dispersion and induction energies. In these expressions, the Coulomb repulsion at short distances is taken into account for each pair of molecules, which is possible owing to the specific charge properties of the double bonds in the considered molecules, which lead to the residual positive charges at the carbon atoms in these bonds. It was shown that the total interaction energy reached its minimum at smaller intermolecular distances between each pair of molecules compared with those in the corresponding isolated two-molecular nanocluster consisting of the same molecules. |
| تدمد: | 1934-8460 0027-1349 |
| DOI: | 10.3103/s0027134918040094 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::b817d3dc71241637cd065531388f26d0 https://doi.org/10.3103/s0027134918040094 |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........b817d3dc71241637cd065531388f26d0 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 19348460 00271349 |
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| DOI: | 10.3103/s0027134918040094 |