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 MP2/aug-cc-pvdz computational level to analyze interactions of 1–8 HF molecules with B6H62− in B6H6(HF)n2– clusters (n = 1–8). In the B6H6(HF)n2– clusters the HF molecules as hydrogen bond donors were interacting with B3 triangle faces of B6H62− as hydrogen bond acceptor. Distances of HF molecules from center of B3 triangles are in the range of 2.03–2.13 Å. Interaction of B6H62− with HF molecules leads to contraction along with blue shift of B–H bonds. Stabilities, structural properties and spectral characteristics of B6H6(HF)n2– 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.