Theoretical study of intermolecular interactions in FH ⋯C4B2H6⋯X clusters (X=H2O, CH3OH, NH3, O2, N2, HCN, CO, NO and CO2)

Publication date: 1 October 2017 Source:Computational and Theoretical Chemistry, Volume 1117 Author(s): Nahid Zare, Abedien Zabardasti, Ali Kakanejadifard Asa result of HF and X molecules’ (X=H2O, CH3OH, NH3, O2, CO, NO, HCN, CO2 and N2) interactions with nido-C4B2H6, FH⋯C4B2H6⋯X clusters were obtained. Ab initio calculations were applied to analyze the interactions at MP2/6-311++G(2d,2p) computational level. The FH⋯C4B2H6⋯X clusters were obtained from the interactions of HF on the apex and X molecules from the pentagonal base with nido-C4B2H6 pyramid. Energetic, structural and spectral properties of FH⋯C4B2H6, C4B2H6⋯X as well as FH⋯C4B2H6⋯X adducts were examined. The interaction energies, structural parameters and spectral properties of FH⋯C4B2H6⋯X clusters, with respect to their components (FH⋯C4B2H6 and C4B2H6⋯X), indicated a weak diminutive effect. The Bader’s Quantum Theory of Atoms in Molecules (QTAIM) was used to analyze the optimized complexes. Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research
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