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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Detalles Bibliográficos
Autores principales: Rodrigues Silva, Daniela, de Azevedo Santos, Lucas, Hamlin, Trevor A., Fonseca Guerra, Célia, Freitas, Matheus P., Bickelhaupt, F. Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Articles
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

Internet

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

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