Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules

Sean A.C. McDowell; Jerelle A. Joseph

doi:10.1016/j.cplett.2014.04.035

Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules

Sean A.C. McDowell, Jerelle A. Joseph

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4 Scopus citations

Abstract

A computational study of model NCX (X = F, Cl, Br) species found that protonation at the N end leads to significant changes in their halogen bonding characteristics. The positive potential on the surface of X is substantially increased by the attached proton, which leads to more stable complexes in some instances. On the other hand, the halogen bond was completely destabilized in some complexes, particularly those containing the NCF subunit.

Original language	English (US)
Pages (from-to)	37-40
Number of pages	4
Journal	Chemical Physics Letters
Volume	603
DOIs	https://doi.org/10.1016/j.cplett.2014.04.035
State	Published - May 30 2014
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2014.04.035

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title = "Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules",

abstract = "A computational study of model NCX (X = F, Cl, Br) species found that protonation at the N end leads to significant changes in their halogen bonding characteristics. The positive potential on the surface of X is substantially increased by the attached proton, which leads to more stable complexes in some instances. On the other hand, the halogen bond was completely destabilized in some complexes, particularly those containing the NCF subunit.",

author = "McDowell, {Sean A.C.} and Joseph, {Jerelle A.}",

year = "2014",

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T1 - Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules

AU - McDowell, Sean A.C.

AU - Joseph, Jerelle A.

PY - 2014/5/30

Y1 - 2014/5/30

N2 - A computational study of model NCX (X = F, Cl, Br) species found that protonation at the N end leads to significant changes in their halogen bonding characteristics. The positive potential on the surface of X is substantially increased by the attached proton, which leads to more stable complexes in some instances. On the other hand, the halogen bond was completely destabilized in some complexes, particularly those containing the NCF subunit.

AB - A computational study of model NCX (X = F, Cl, Br) species found that protonation at the N end leads to significant changes in their halogen bonding characteristics. The positive potential on the surface of X is substantially increased by the attached proton, which leads to more stable complexes in some instances. On the other hand, the halogen bond was completely destabilized in some complexes, particularly those containing the NCF subunit.

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VL - 603

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EP - 40

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules

Abstract

All Science Journal Classification (ASJC) codes

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