Cargando…
The Gauche Effect in XCH(2)CH(2)X Revisited
We have quantum chemically investigated the rotational isomerism of 1,2‐dihaloethanes XCH(2)CH(2)X (X = F, Cl, Br, I) at ZORA‐BP86‐D3(BJ)/QZ4P. Our Kohn‐Sham molecular orbital (KS‐MO) analyses reveal that hyperconjugative orbital interactions favor the gauche conformation in all cases (X = F−I), not...
| Autores principales: | , , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8048458/ https://www.ncbi.nlm.nih.gov/pubmed/33555663 http://dx.doi.org/10.1002/cphc.202100090 |