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On the Difference of the Properties between the Blue-Shifting Halogen Bond and the Blue-Shifting Hydrogen Bond

Authors: Weizhou, Wang; Yu, Zhang; Baoming, Ji;

On the Difference of the Properties between the Blue-Shifting Halogen Bond and the Blue-Shifting Hydrogen Bond

Abstract

The difference of the properties between the blue-shifting halogen bond and the blue-shifitng hydrogen bond has been investigated at the M06/6-311++G(d,p) theory level. It was found that the three lone electron pairs on the halogen atom play an important role for the difference of the properties between the blue-shifting halogen bond and the blue-shifitng hydrogen bond. The additional electron-density transfer from the three lone electron pairs on the halogen atom to the remote part of the halogen atom donor (i.e., the antibonding orbitals of the bonds other than X-Hal) makes the blue-shifting halogen bond much more ubiquitous in the halogen-bonded complexes than the blue-shifitng hydrogen bond in the hydrogen-bonded complexes, and it also makes the values of the X-Hal bond contraction generally much larger than the values of the X-H bond contraction. The difference of the properties between the X-Cl...Y blue-shifting halogen bond and the X-Br...Y blue-shifting halogen bond was also discussed.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
48
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Top 10%
Top 10%
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