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Boron: The Fifth Element
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SYSNO ASEP 0453279 Document Type M - Monograph Chapter R&D Document Type Monograph Chapter Title Noncovalent Interactions of Heteroboranes Author(s) Sedlák, Robert (UOCHB-X) RID
Fanfrlík, Jindřich (UOCHB-X) RID, ORCID
Pecina, Adam (UOCHB-X) RID, ORCID
Hnyk, Drahomír (UACH-T) SAI, RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCID
Lepšík, Martin (UOCHB-X) RID, ORCIDNumber of authors 6 Source Title Boron: The Fifth Element. - Cham : Springer International Publishing, 2015 / Hnyk D. ; McKee M. L. - ISBN 978-3-319-22281-3 Pages s. 219-239 Number of pages 21 s. Number of pages 239 Publication form Print - P Language eng - English Country CH - Switzerland Keywords sigma-hole bonding ; boron clusters ; quantum chemistry Subject RIV CF - Physical ; Theoretical Chemistry Institutional support UOCHB-X - RVO:61388963 ; UACH-T - RVO:61388980 UT WOS 000368611100011 DOI 10.1007/978-3-319-22282-0_9 Annotation This chapter deals with noncovalent interactions between heteroboranes and their various molecular partners. The physical essence of noncovalent interactions is first discussed in general. Subsequently, the bonding of boron clusters is discussed based on their unusual electron distribution, especially around the heteroatoms or the exo-substituents. The bare (i.e. not linked to hydrogen) heteroatoms within the cage bear prevailingly a partial positive charge. This results in an opposite direction of the compound dipole moments (as proved experimentally), contrary to what would be expected from the electronegativity concept. The anisotropic distribution of the electron density around the heteroatoms gives rise to the so-called sigma-holes, regions of positive electrostatic potential (ESP). This can be viewed as a driving force for noncovalent interactions with, e.g. organic aromatics or Lewis bases. Examples of sigma-hole bonding of heteroboranes incorporated in the cluster cages are chalcogen or pnictogen bonding. Exo-substituents can also be centers of sigma-hole bonding, in this case halogen bonding. Sigma-holes can be tuned, e.g. by other exo-substituents or by the point of attachment to the cage. Apart from the sigma-hole bonding, the hydride character of the terminal hydrogens of the heteroboranes is responsible for forming unique dihydrogen H center dot center dot center dot H bonds. The choices of optimal computational protocols to study the crucial energy terms contributing to these interactions are reviewed. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2016
Number of the records: 1