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Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)
In the present study we have characterized the halogen bonding in selected molecules H(3)N–ICF(3) (1-NH (3)), (PH(3))(2)C–ICF(3) (1-CPH (3)), C(3)H(7)Br–(IN(2)H(2)C(3))(2)C(6)H(4) (2-Br), H(2)–(IN(2)H(2)C(3))(2)C(6)H(4) (2-H (2) ) and Cl–(IC(6)F(5))(2)C(7)H(10)N(2)O(5) (3-Cl), containing from one ha...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer Berlin Heidelberg
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3825488/ https://ncbi.nlm.nih.gov/pubmed/22669533 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-012-1474-4 |
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