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Electronic structure of mono(Lewis base)-stabilized borylenes

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Abstract

This work demonstrates that the mono(Lewis base)-stabilized three-center-six-electron (3c-6e) or LB → B–R type borylenes may have a ground state singlet (σ2π0 and σ0π2) or triplet (σ1π1) electronic structure, depending on the substitution group, Lewis base, and molecule topology (cyclic or acyclic). The singlet–triplet energy gap of a borylene increases with electron-donating substitution groups and decreases with Lewis bases of strong σ-donating and π-accepting feature (e.g., carbenes and pyridine). The gap can be widely varied (ranging up to about 300 kJ mol−1) and even inversed by the proper combination of substitution groups and Lewis bases. These borylenes may even have singlet-and-triplet coexisting ground state electronic structures, which imply their complex reactivity.

Graphical abstract: Electronic structure of mono(Lewis base)-stabilized borylenes

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Publication details

The article was received on 22 Aug 2019, accepted on 02 Oct 2019 and first published on 03 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP04653D
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Electronic structure of mono(Lewis base)-stabilized borylenes

    D. Lu, Y. He and C. Wu, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04653D

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