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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Autori principali: Mitoraj, Mariusz P., Michalak, Artur
Natura: Artigo
Lingua:Inglês
Pubblicazione: Springer Berlin Heidelberg 2012
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Original Paper
Accesso online: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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