A comparative study of model halogen-bonded, π-hole-bonded and cationic complexes involving NCX AND H2O (X = F, Cl, Br)
作者： Sean A.C. McDowell , Jerelle A. Joseph
DOI: 10.1080/00268976.2014.939116
关键词:
摘要: A MP2/6-311+ +G(d,p) study of NCX (X = F, Cl, Br) has shown that it is possible to attach an electrophile (H+, Be2+) the positive halogen X surface NCX. The stability and properties model halogen-bonded π-hole carbon-bonded NCX/H2O complexes were found be significantly affected by H+ or Be2+ cationic attachment at N atom. are destabilised binding N, while attached proton enhances in bonded dimers. For Be2+, unusual complex was obtained with NCF subunit, whereas containing Cl Br interaction.
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