On the directionality of halogen bonding

On the directionality of halogen bonding

The origin of the high directionality of halogen bonding was investigated quantum chemically by a detailed comparison of typical adducts in two different orientations: linear (most stable) and perpendicular. Energy decomposition analyses revealed that the synergy between charge-transfer interactions...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2013-07, Vol.15 (25), p.10350-10357
Hauptverfasser: Huber, Stefan M, Scanlon, Joseph D, Jimenez-Izal, Elisa, Ugalde, Jesus M, Infante, Ivan
Format: Artikel
Sprache:eng
Schlagworte:
Bonding
Decomposition
Electrostatics
Halogens
Orientation
Origins
Physical chemistry
Quantum chemistry
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Zusammenfassung:The origin of the high directionality of halogen bonding was investigated quantum chemically by a detailed comparison of typical adducts in two different orientations: linear (most stable) and perpendicular. Energy decomposition analyses revealed that the synergy between charge-transfer interactions and Pauli repulsion are the driving forces for the directionality, while electrostatic contributions are more favourable in the less-stable, perpendicular orientation.
ISSN:1463-9076
1463-9084
DOI:10.1039/c3cp50892g