The activation of the C-F bond in 1-fluorobutane, 1, 1-difluorobutane and 1, 1, 1-trifluorobutaneby some frustrated Lewis pair (FLP) has been assessed by DFT based computational study. The FLPs areconstructed from lutidine Lewis base in association with either B(C₆F₅)₃ or Al(C₆F₅)₃. Thermodynamics andkinetics of the reactions are studied, which reveals the concerning bond activation mediated by the Al(C₆-F₅)₃/lutidine FLP is more favourable than the analogous reactions mediated by the B(C₆F₅)₃/lutidine pair.Therefore, the Al(C₆F₅)₃ acid is superior to the B(C₆F₅)₃ acid to construct an effective FLP for some unusualbond activation. The EDA-NOCV study together with the WBI calculation reveals the C-F bond activation inthe studied systems takes place by the cooperative action of the FLP partners. The activation strain modelreveals the strain energy of the reactants to reach the transition state (TS) rather than the interaction energy atthe TS is the decisive factor to the TS barrier height of the concerned reactions.

The activation of C-F bond in 1-fluorobutane, 1, 1-difluorobutane and 1, 1, 1-trifluorobutane by B(C₆F₅)₃/lutidine and Al(C₆F₅)₃/lutidine pairs has been assessed computationally. The Al(C6F5)3/lutidine pair is superior to the B(C6F5)3/lutidine pairs for such unusual bond activation as revealed by this study.

The potential energy surface (PES) has been explored for BSi_nGe_4−n⁺ (n = 0-2) systems using density functional theory (DFT). The global minima (1a, 1b, and 1c) of the considered systems contain a planar tetracoordinate boron (ptB) center. The neutral states of the systems do not have a ptB in the global minimum structures. The designed BGe₄⁺, BSiGe₃⁺, and BSi₂Ge₂⁺ systems have 18 valence electrons. TheCCSD(T)/aug-cc-pVTZ level of theory has been applied to compute the relative energies of the low-lying isomers with respect to the global minima. The dynamical stability of BSi_nGe_4−n⁺ (n = 0-2) systems is confirmed from the atom-centered density matrix propagation (ADMP) simulation over 20 ps of time at temperatures of 300 K and 500 K. The natural charge computations show that the charges on the ptB are highly negative, indicating strong r-acceptance from the peripheral atoms. The 1a, 1b, and 1c structures of BGe₄⁺, BSiGe₃⁺, and BSi₂Ge₂⁺ systems, respectively, have r/p-dual aromaticity as predicted from the nucleus-independent chemical shift (NICS) values.

Density functional theory (DFT) based computation predicts the presence of a planar tetracoordinate boron (ptB) in the global minimum energy structures of BSi_nGe_4−n⁺ (n = 0−2) systems. The systems are kinetically stable and show σ- and π- electronic delocalization.