Binding of X–H to the lone-pair vacancy: Charge-inverted hydrogen bond

It is found that in certain cases the X–H bonds of the X δ + – H δ - polarity may weakly interact with lone pair vacancies in Y ( ⊃ Y ), leading to weak X δ + – H δ - ⋯ ⊃ Y structures. These structures, which are referred to as charge-inverted hydrogen bonds (CIHB), were computationally established for several pairs of X δ + – H δ - donors and hydrides of the 13th group of the periodic table and shown to feature the characteristics of the usual hydrogen bonds.