Comment on "Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules" [Chem. Phys. Lett. 603 (2014) 37-40]

Sean A.C. McDowell; Jerelle A. Joseph; A. David Buckingham

doi:10.1016/j.cplett.2015.01.017

Comment on "Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules" [Chem. Phys. Lett. 603 (2014) 37-40]

Sean A.C. McDowell
, Jerelle A. Joseph
, A. David Buckingham

Research output: Contribution to journal › Article › peer-review

Abstract

A computational study at various levels of theory was undertaken for protonated NCX (X = F, Cl, Br) complexes, which were previously characterized using the MP2/6-311++G(d,p) procedure. It is shown that the apparent destabilization of the halogen bond in some of these complexes is due to a basis set deficiency. The protonated species were re-optimized at MP2/6-311++G(2df,2pd) and found to be more strongly bound than their unprotonated counterparts. These new results suggest that only H⁺NCF⋯F^- may be considered to be destabilized, since no local minimum was found.

Original language	English (US)
Pages (from-to)	42-44
Number of pages	3
Journal	Chemical Physics Letters
Volume	622
DOIs	https://doi.org/10.1016/j.cplett.2015.01.017
State	Published - Feb 16 2015
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.2015.01.017

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title = "Comment on {"}Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules{"} [Chem. Phys. Lett. 603 (2014) 37-40]",

abstract = "A computational study at various levels of theory was undertaken for protonated NCX (X = F, Cl, Br) complexes, which were previously characterized using the MP2/6-311++G(d,p) procedure. It is shown that the apparent destabilization of the halogen bond in some of these complexes is due to a basis set deficiency. The protonated species were re-optimized at MP2/6-311++G(2df,2pd) and found to be more strongly bound than their unprotonated counterparts. These new results suggest that only H+NCF⋯F- may be considered to be destabilized, since no local minimum was found.",

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

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doi = "10.1016/j.cplett.2015.01.017",

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T1 - Comment on "Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules" [Chem. Phys. Lett. 603 (2014) 37-40]

AU - McDowell, Sean A.C.

AU - Joseph, Jerelle A.

AU - Buckingham, A. David

PY - 2015/2/16

Y1 - 2015/2/16

N2 - A computational study at various levels of theory was undertaken for protonated NCX (X = F, Cl, Br) complexes, which were previously characterized using the MP2/6-311++G(d,p) procedure. It is shown that the apparent destabilization of the halogen bond in some of these complexes is due to a basis set deficiency. The protonated species were re-optimized at MP2/6-311++G(2df,2pd) and found to be more strongly bound than their unprotonated counterparts. These new results suggest that only H+NCF⋯F- may be considered to be destabilized, since no local minimum was found.

AB - A computational study at various levels of theory was undertaken for protonated NCX (X = F, Cl, Br) complexes, which were previously characterized using the MP2/6-311++G(d,p) procedure. It is shown that the apparent destabilization of the halogen bond in some of these complexes is due to a basis set deficiency. The protonated species were re-optimized at MP2/6-311++G(2df,2pd) and found to be more strongly bound than their unprotonated counterparts. These new results suggest that only H+NCF⋯F- may be considered to be destabilized, since no local minimum was found.

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UR - https://www.scopus.com/pages/publications/84921761199#tab=citedBy

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DO - 10.1016/j.cplett.2015.01.017

M3 - Article

AN - SCOPUS:84921761199

SN - 0009-2614

VL - 622

SP - 42

EP - 44

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Comment on "Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules" [Chem. Phys. Lett. 603 (2014) 37-40]

Abstract

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