Electronic structure of mono(Lewis base)-stabilized borylenes. Issue 42 (16th October 2019)

• Record Type: Journal Article
• Authors: Lu, Dongmei; He, Yijin; Wu, Chao
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 42(2019)
• Page Start: 23533
• Page End: 23540
• Publication Date: 2019-10-16
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp04653d
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Mono(Lewis base)-stabilized 3c-6e borylenes are found to have multiple ground state electronic structures. 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 (σ 2 π 0 and σ 0 π 2 ) or triplet (σ 1 π 1 ) 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.