• SANTANAB GIRI

      Articles written in Journal of Chemical Sciences

    • Possible C-F bond activation by B(C6F5)3/lutidine and Al(C6F5)3/lutidine frustrated Lewis pair: an in silico study

      MANAS GHARA SANTANAB GIRI PRASENJIT DAS PRATIM KUMAR CHATTARAJ

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      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.

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