Computational study of hybrid chalcogenoborate anions

摘要: Abstract DFT and MP2 molecular orbital (MO) calculations were used to establish the structural stability relationships for different members of chalcogenoborate anions within following series: BSe x S 3 - (x = 0–3), B 2 Se 4 (x = 0–4), 5 (x = 0–5), 6 (x = 0–6). Full geometry optimization each anion was performed at PBE0 MP2(full) levels theory using 6-311+G(2d) basis set. Molecular local minima all species confirmed by fundamental vibration which have shown no imaginary vibrations. All adopt planar geometry. Clear similarity between trends in bond types experimental results is observed. Relative stabilities been calculated indicate that series decreases with increasing selenium content. AIM ELF analyses probe bonding E anions.