On the directionality of halogen bonding

Stefan M Huber; Joseph D Scanlon; Elisa Jimenez-Izal; Jesus M. Ugalde; Ivan Infante

doi:10.1039/c3cp50892g

On the directionality of halogen bonding

Stefan M Huber, Joseph D Scanlon, Elisa Jimenez-Izal, Jesus M. Ugalde, Ivan Infante

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

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.

Original language	English
Pages (from-to)	10350-7
Number of pages	8
Journal	Physical Chemistry Chemical Physics - PCCP
Volume	15
DOIs	https://doi.org/10.1039/c3cp50892g
Publication status	Published - 7 Jul 2013
Externally published	Yes

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title = "On the directionality of halogen bonding",

abstract = "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.",

author = "Huber, {Stefan M} and Scanlon, {Joseph D} and Elisa Jimenez-Izal and Ugalde, {Jesus M.} and Ivan Infante",

year = "2013",

month = jul,

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doi = "10.1039/c3cp50892g",

language = "English",

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journal = "Physical Chemistry Chemical Physics",

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publisher = "The Royal Society of Chemistry",

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AU - Huber, Stefan M

AU - Scanlon, Joseph D

AU - Jimenez-Izal, Elisa

AU - Ugalde, Jesus M.

AU - Infante, Ivan

PY - 2013/7/7

Y1 - 2013/7/7

N2 - 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.

AB - 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.

U2 - 10.1039/c3cp50892g

DO - 10.1039/c3cp50892g

M3 - Article

C2 - 23677285

SN - 1463-9076

VL - 15

SP - 10350

EP - 10357

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

ER -

On the directionality of halogen bonding

Abstract

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