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A Quantitative Molecular Orbital Perspective of the Chalcogen Bond
We have quantum chemically analyzed the structure and stability of archetypal chalcogen‐bonded model complexes D(2)Ch⋅⋅⋅A(−) (Ch = O, S, Se, Te; D, A = F, Cl, Br) using relativistic density functional theory at ZORA‐M06/QZ4P. Our purpose is twofold: (i) to compute accurate trends in chalcogen‐bond s...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8015733/ https://www.ncbi.nlm.nih.gov/pubmed/33594829 http://dx.doi.org/10.1002/open.202000323 |