The B3 triangle faces of B6H62− as the preferred electron donor sites for successive interactions with HF in B6H6(HF)n2– complexes (n = 1–8)

Abstract The ab initio calculations were done at MP 2 /aug-cc-pvdz computational level to analyze interactions of 1–8 HF molecules with B 6 H 6 2− in B 6 H 6 (HF) n 2– clusters ( n  = 1–8). In the B 6 H 6 (HF) n 2– clusters the HF molecules as hydrogen bond donors were interacting with B 3 triangle faces of B 6 H 6 2− as hydrogen bond acceptor. Distances of HF molecules from center of B 3 triangles are in the range of 2.03–2.13 A. Interaction of B 6 H 6 2− with HF molecules leads to contraction along with blue shift of B–H bonds. Stabilities, structural properties and spectral characteristics of B 6 H 6 (HF) n 2– adducts have been determined. The energetic, structural and spectral results are dealing with diminutive effect in these clusters. The Bader’s Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) calculations were used to analyze the optimized complexes. Good correlations were found between different methods which were applied for analyzing these clusters.