Počet záznamů: 1
Halogen Bonding II: Impact on Materials Chemistry and Life Sciences
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SYSNO ASEP 0447913 Druh ASEP M - Kapitola v monografii Zařazení RIV C - Kapitola v knize Název Characteristics of a sigma-Hole and the Nature of a Halogen Bond Tvůrce(i) Kolář, Michal H. (UOCHB-X) RID, ORCID
Deepa, Palanisamy (UOCHB-X)
Ajani, Haresh (UOCHB-X) ORCID, RID
Pecina, Adam (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCIDCelkový počet autorů 5 Zdroj.dok. Halogen Bonding II: Impact on Materials Chemistry and Life Sciences. - Cham : Springer, 2015 / Metrangolo P. ; Resnati G. - ISSN 0340-1022 - ISBN 978-3-319-15731-3 Rozsah stran s. 1-25 Poč.str. 25 s. Poč.str.knihy 208 Forma vydání Tištěná - P Jazyk dok. eng - angličtina Země vyd. CH - Švýcarsko Klíč. slova CCSD(T) ; DFT-SAPT ; dispersion energy ; electrostatic potential ; halogen bond ; noncovalent interactions Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GBP208/12/G016 GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000359299000002 EID SCOPUS 84930665851 DOI 10.1007/128_2014_606 Anotace The nature of halogen bonding in 128 complexes was investigated using advanced quantum mechanical calculations. First, isolated halogen donors were studied and their sigma-holes were described in terms of size and magnitude. Later, both partners in the complex were considered and their interaction was described in terms of DFT-SAPT decomposition. The whole set of complexes under study was split into two categories on the basis of their stabilisation energy. The first subset with 38 complexes possesses stabilisation energies in the range 7-32 kcal/mol, while the second subset with 90 complexes has stabilisation energies smaller than 7 kcal/mol. The first subset is characterised by small intermolecular distances (less than 2.5 angstrom) and a significant contraction of van der Waals (vdW) distance (sum of vdW radii). Here the polarisation/electrostatic energy is dominant, mostly followed by induction and dispersion energies. The importance of induction energy reflects the charge-transfer character of the respective halogen bonds. Intermolecular distances in the second subset are large and the respective contraction of vdW distance upon the formation of a halogen bond is much smaller. Here the dispersion energy is mostly dominant, followed by polarisation and induction energies. Considering the whole set of complexes, we conclude that the characteristic features of their halogen bonds arise from the concerted action of polarisation and dispersion energies and neither of these energies can be considered as dominant. Finally, the magnitude of the sigma-hole and DFT-SAPT stabilisation energy correlates only weakly within the whole set of complexes. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2016
Počet záznamů: 1