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Asymmetric Bifurcated Halogen Bonds

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NOVÁK Martin FOROUTANNEJAD Cina MAREK Radek

Rok publikování 2015
Druh Článek v odborném periodiku
Časopis / Zdroj Physical Chemistry Chemical Physics
Fakulta / Pracoviště MU

Středoevropský technologický institut

Citace
www DOI: 10.1039/C4CP05532B
Doi http://dx.doi.org/10.1039/C4CP05532B
Obor Fyzikální chemie a teoretická chemie
Klíčová slova halogen bond; bifurcated; electron deformation density; delocalization index; natural bond orbitals
Přiložené soubory
Popis Halogen bonding (XB) is being extensively explored for its potential use in advanced materials and drug design. Despite a significant progress in describing this interaction by theoretical and experimental methods, the chemical nature remains somewhat elusive and, it seems to vary with selected system. In this work we present a detailed DFT analysis of three-center asymmetric halogen bond (XB) formed between dihalogen molecules and variously 4-substituted 1,2-dimethoxybenzene. The energy decomposition, orbital, and electron density analyses suggest that the contribution of electrostatic stabilization is comparable with that of non-electrostatic factors. Both terms increase parallel with increasing the negative charge of the electron donor molecule in our model systems. Depending on the orientation of the dihalogen molecules, this bifurcated interaction may be classified as ‘sigma-hole – lone pair’ or ‘sigma-hole – pi’ halogen bonds. Arrangement of the XB investigated here deviates significantly from a recent IUPAC definition of XB and, in analogy to the hydrogen bonding, term bifurcated halogen bond (BXB) seems to be appropriate for this type of interaction.
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