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Ab initio Study of the Interactions between CO2 and N‐Containing Organic Heterocycles |
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| Authors: | Konstantinos D. Vogiatzis Andreas Mavrandonakis Dr. Wim Klopper Prof. George E. Froudakis Prof. |
| Affiliation: | 1. Department of Chemistry, University of Crete, P.O. Box 2208, 71003 Heraklion, Crete (Greece), Fax: (+30)?2810‐383601;2. Institute für Nanotechnologie, Forschungzentrum Karlsruhe, Hermann‐von‐Helmholtz‐Platz 1, 76344 Eggenstein‐Leopoldshafen (Germany), Fax: (+49)?721‐6083319;3. Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Universit?t Karlsruhe (TH), D‐76128 Karlsruhe (Germany) |
| Abstract: | In the garden of dispersion: High‐accuracy ab initio calculations are performed to determine the nature of the interactions and the most favorable geometries between CO2 and heteroaromatic molecules containing nitrogen (see figure). Dispersion forces play a key role in the stabilization of the dimer, because correlation effects represent about 50 % of the total interaction energy.  |
| Keywords: | ab initio calculations carbon dioxide donor– acceptor systems hydrogen bonds weak interactions |