0459719 - ÚOCHB 2017 RIV US eng C - Konferenční příspěvek (zahraniční konf.)
Hobza, Pavel
Halogen Bonding Origin Properties and Applications.
International Conference of Computational Methods in Sciences and Engineering 2015 (ICCMSE 2015). Melville: AIP Publishing, 2015 - (Simos, T.; Kalogiratou, Z.; Monovasilis, T.), č. článku 090018. AIP Conference Proceedings, 1702. ISBN 978-0-7354-1349-8. ISSN 0094-243X.
[International Conference of Computational Methods in Sciences and Engineering /11./ (ICCMSE 2015). Athens (GR), 20.03.2015-23.03.2015]
Institucionální podpora: RVO:61388963
Klíčová slova: sigma-hole bonding * quantum chemical and molecular mechanincs calculations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

sigma-hole bonding represents an unusual and novel type of noncovalent interactions in which atom with sigma-hole interacts with Lewis base such as an electronegative atom (oxygen, nitrogen, ... ) or aromatic systems. This bonding is of electrostatic nature since the sigma-hole bears a positive charge. Dispersion energy forms equally important energy term what is due to the fact that two heavy atoms (e.g. halogen and oxygen) having high polarizability lie close together (the respective distance is typically shorter than the sum of van der Waals radii). Among different types of sigma-hole bondings the halogen bonding is by far the most known but chalcogen and pnictogen bondings are important as well.
Trvalý link: http://hdl.handle.net/11104/0259882