Does the topological approach characterize the hydrogen bond?
| العنوان: | Does the topological approach characterize the hydrogen bond? |
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| المؤلفون: | Bernard Silvi, Franck Fuster |
| المصدر: | Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 104:13-21 |
| بيانات النشر: | Springer Science and Business Media LLC, 2000. |
| سنة النشر: | 2000 |
| مصطلحات موضوعية: | Chemical bond, Chemistry, Sextuple bond, Low-barrier hydrogen bond, Single bond, Physical and Theoretical Chemistry, Bond energy, Triple bond, Topology, Bent bond, Bond order |
| الوصف: | The topological analysis of the electron localization function has been applied to complexes representative of the weak, medium and strong hydrogen bond. For both the weak and the medium hydrogen bonds, the number of basins in the complexes is the sum of those of the moieties. In this case, the formation of a weak or a medium hydrogen-bonded complex does not involve a chemical reaction. In the weak hydrogen bond case, the reduction of the localization domain yields two domains in the first step, which can be partitioned afterwards into valence and core domains. In contrast, for medium complexes the core–valence separation is the first event which occurs during the reduction process and therefore the complex should be considered as a single molecular species. Moreover, the analysis of the basin population variance indicates in this case a noticeable delocalization between the V(A, H) and V(B) basins. Finally, the symmetrical strong hydrogen bond has a protonated basin V(H) at the bond midpoint. Such a topology corresponds to an incomplete proton transfer and to a rather covalent bond. |
| تدمد: | 1432-2234 1432-881X |
| DOI: | 10.1007/s002149900100 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::27191ebe1435fdca1c63594678b54519 https://doi.org/10.1007/s002149900100 |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........27191ebe1435fdca1c63594678b54519 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14322234 1432881X |
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| DOI: | 10.1007/s002149900100 |