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Comparison of π-hole tetrel bonding with σ-hole halogen bonds in complexes of XCN (X = F, Cl, Br, I) and NH3.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Nziko, Vincent De Paul Nzuwah Scheiner, Steve |
| Copyright Year | 2016 |
| Abstract | In addition to the standard halogen bond formed when NH3 approaches XCN (X = F, Cl, Br, I) along its molecular axis, a perpendicular approach is also possible, toward a π-hole that is present above the X-C bond. MP2/aug-cc-pVDZ calculations indicate the latter geometry is favored for X = F, and the σ-hole structure is preferred for the heavier halogens. The π-hole structure is stabilized by charge transfer from the NH3 lone pair into the π*(CN) antibonding orbital, and is characterized by a bond path from the N of NH3 to the C atom of XCN, a form of tetrel bond. The most stable 2 : 1 NH3/XCN heterotrimer for X = F and Cl is cyclic and contains a tetrel bond augmented by a pair of NHN H-bonds. For X = Br and I, the favored trimer is noncyclic, stabilized by a tetrel and a halogen bond. |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/c5cp07545a |
| Alternate Webpage(s) | https://digitalcommons.usu.edu/cgi/viewcontent.cgi?article=1688&context=chem_facpub |
| Alternate Webpage(s) | http://www.rsc.org/suppdata/c5/cp/c5cp07545a/c5cp07545a1.pdf |
| PubMed reference number | 26750543 |
| Alternate Webpage(s) | https://doi.org/10.1039/c5cp07545a |
| Journal | Medline |
| Volume Number | 18 |
| Issue Number | 5 |
| Journal | Physical chemistry chemical physics : PCCP |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
