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Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective
We have carried out extensive computational analyses of the structure and bonding mechanism in trihalides DX⋅⋅⋅A(−) and the analogous hydrogen-bonded complexes DH⋅⋅⋅A(−) (D, X, A=F, Cl, Br, I) using relativistic density functional theory (DFT) at zeroth-order regular approximation ZORA-BP86/TZ2P. On...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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WILEY-VCH Verlag
2012
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3922460/ https://www.ncbi.nlm.nih.gov/pubmed/24551497 http://dx.doi.org/10.1002/open.201100015 |