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- W2955138903 abstract "Abstract Quantum chemical calculations have been carried out on some N-heterocyclic carbene (NHC) stabilized boraanthracenes to investigate their possibility to act as H2 activators. Different coordination modes such as normal, abnormal and remote NHC are considered. Moreover, a 1,3,2,5-diazadiborinine molecule, which is experimentally known to activate H2 has also been considered for comparison. All the studied systems have a lower HOMO–LUMO gap than this molecule, an important factor for rendering higher reactivity. Quasiclassical trajectory for the reaction between H2 and these molecules indicates a single dynamically concerted step. Electronic structure analysis reveals synergism between donation and back donation in the activation process. The effect of substituents has also been studied which reveals that electron withdrawing substituents increase the activation barrier while electron donating substituents decrease it. The position of the substituents is also very crucial so far as the reactivity is concerned. With remote NHC stabilized boraanthracenes, it may be possible to achieve a low kinetic barrier and thermodynamic reversibility for activation of H2." @default.
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- W2955138903 date "2019-09-01" @default.
- W2955138903 modified "2023-09-23" @default.
- W2955138903 title "Exploring the reactivity of carbene supported diboraanthracene towards dihydrogen activation" @default.
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- W2955138903 doi "https://doi.org/10.1016/j.poly.2019.06.043" @default.
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