AI Article Synopsis
- The study examines π-halogen bond interactions between the (BNN)₃⁺ complex and various halogen molecules (F₂, ClF, Cl₂, BrCl, Br₂, BrF) using advanced computational methods.
- The stability and strength of these interactions are ranked, revealing that (BNN)₃⁺... F₂ has the weakest bond and (BNN)₃⁺... BrF has the strongest.
- Analysis techniques indicate that charge transfer from the π-HOMO of (BNN)₃⁺ plays a significant role in forming these bonds, suggesting (BNN)₃⁺ acts as a π-electron donor.
Article Abstract
The unusual π-halogen bond interactions are investigated between (BNN)₃⁺ and X1X2 (X1, X2 = F, Cl, Br) employing MP2 at 6-311 + G(2d) and aug-cc-pVDZ levels according to the "CP (counterpoise) corrected potential energy surface (PES)" method. The order of the π-halogen bond interactions and stabilities of the complexes are obtained to be (BNN)₃⁺... F₂ < (BNN)₃⁺... ClF < (BNN)₃⁺... Cl₂ < (BNN)₃⁺... BrCl < (BNN)₃⁺... Br₂ < (BNN)₃⁺ ... BrF. at MP2/aug-cc-pVDZ level. The analyses of the Mulliken charge transfer, natural bond orbital (NBO), atoms in molecules (AIM) theory and electron density shifts reveal that the nature of the π-halogen bond interaction in the complexes of ClF, BrF and BrCl might partly be charge transfer from the delocalized π-HOMO orbital of (BNN)₃⁺ to X1X2. This result suggests that the positive aromatic ring (BNN)₃⁺ might act as a π-electron donor to form the π-halogen bond.
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| http://dx.doi.org/10.1007/s00894-010-0790-9 | DOI Listing |
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