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The pnictogen bond: a quantitative molecular orbital picture
We have analyzed the structure and stability of archetypal pnictogen-bonded model complexes D(3)Pn⋯A(−) (Pn = N, P, As, Sb; D, A = F, Cl, Br) using state-of-the-art relativistic density functional calculations at the ZORA-M06/QZ4P level. We have accomplished two tasks: (i) to compute accurate trends...
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| Publicado no: | Phys Chem Chem Phys |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Royal Society of Chemistry
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8297534/ https://ncbi.nlm.nih.gov/pubmed/34155488 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d1cp01571k |
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