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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...
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| Publicado no: | Chemphyschem |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley and Sons Inc.
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8048458/ https://ncbi.nlm.nih.gov/pubmed/33555663 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cphc.202100090 |
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