AI Article Synopsis
- This study explores how the bond length of X-Hal in halogen bonds changes, using advanced computational methods like MP2 and natural bond orbital analysis.
- Traditional theories related to hydrogen bonds do not apply to these bond-length changes, prompting the authors to provide a new explanation based on electron-density behavior.
- They discovered that elongation occurs due to electron-density transfer to the X-Hal sigma* antibonding orbital, while contraction for blue-shifting halogen bonds is mainly driven by electrostatic attraction.
Article Abstract
The origin of the X-Hal bond-length change in the halogen bond of the X-Hal...Y type has been investigated at the MP2(full)/6-311++G(d,p) level of theory using a natural bond orbital analysis, atoms in molecules procedure, and electrostatic potential fitting methods. Our results have clearly shown that various theories explaining the nature of the hydrogen bond cannot be applied to explain the origin of the X-Hal bond-length change in the halogen bond. We provide a new explanation for this change. The elongation of the X-Hal bond length is caused by the electron-density transfer to the X-Hal sigma* antibonding orbital. For the blue-shifting halogen bond, the electron-density transfer to the X-Hal sigma* antibonding orbital is only of minor importance; it is the electrostatic attractive interaction that causes the X-Hal bond contraction.
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| http://dx.doi.org/10.1021/jp710992h | DOI Listing |
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Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes.
J Phys Chem A
May 2008
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Flemingovo nAm. 2, 166 10 Prague 6, Czech Republic.
Article Synopsis
- This study explores how the bond length of X-Hal in halogen bonds changes, using advanced computational methods like MP2 and natural bond orbital analysis.
- Traditional theories related to hydrogen bonds do not apply to these bond-length changes, prompting the authors to provide a new explanation based on electron-density behavior.
- They discovered that elongation occurs due to electron-density transfer to the X-Hal sigma* antibonding orbital, while contraction for blue-shifting halogen bonds is mainly driven by electrostatic attraction.
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