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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Qi HT,Ren FD,Zhang JL,Wang JYdoi
10.1007/s00894-010-0790-9subject
Has Abstractpub_date
2011-05-01 00:00:00pages
929-37issue
5eissn
1610-2940issn
0948-5023journal_volume
17pub_type
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