Halogen Bonding Origin Properties and Applications

0459719 - ÚOCHB 2017 RIV US eng C - Conference Paper (international conference)
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]
Institutional support: RVO:61388963
Keywords : sigma-hole bonding * quantum chemical and molecular mechanincs calculations
Subject RIV: CF - Physical ; Theoretical Chemistry

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.
Permanent Link: http://hdl.handle.net/11104/0259882