Borane derivatives of five-membered N-heterocyclic rings as frustrated Lewis pairs: activation of CO2
نویسندگان
چکیده
Abstract The reaction of seventeen borane derivatives five-membered N-heterocyclic rings (BNHRs) with CO 2 has been studied by means DFT calculations. Several non-covalent complexes between the BNHRs and which evolve through a TS in single adduct for each BNHR have identified. calculated IRC allowed to identify complex involved case. stationary points reactions analyzed distortion/interaction partition model. In addition, empirical models attempted correlate acid (fluoride ion affinity) basic (proton properties isolated barriers energies. energetics are influenced number nitrogen atoms ring.
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ژورنال
عنوان ژورنال: Structural Chemistry
سال: 2023
ISSN: ['1572-9001', '1040-0400']
DOI: https://doi.org/10.1007/s11224-023-02170-8