Engineering the frontier orbitals of a diazadiborinine for facile activation of H2, NH3, and an isonitrile

Engineering the frontier orbitals of a diazadiborinine for facile activation of H2, NH3, and an isonitrile

An annulated 1,3,2,5‐diazadiborinine with 14 π electrons has been synthesized and fully characterized. Experimental and computational studies revealed that this compound features a rather small HOMO–LUMO gap, which leads to enhanced reactivity towards small molecules. Thus, the 1,3,2,5‐diazadiborini...

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Bibliographic Details
Main Authors: Su, Yuanting, Li, Yongxin, Ganguly, Rakesh, Kinjo, Rei
Other Authors: School of Physical and Mathematical Sciences
Format: Article
Language:English
Published: 2020
Subjects:
Science::Chemistry
Boron
Electronic Structure
Online Access:https://hdl.handle.net/10356/137706
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Institution: Nanyang Technological University
Language: English
Description
Summary:An annulated 1,3,2,5‐diazadiborinine with 14 π electrons has been synthesized and fully characterized. Experimental and computational studies revealed that this compound features a rather small HOMO–LUMO gap, which leads to enhanced reactivity towards small molecules. Thus, the 1,3,2,5‐diazadiborinine readily cleaves the H−H bond of dihydrogen and an N−H bond of ammonia under mild conditions. Moreover, it reacts with 2,6‐dimethylphenylisonitrile in a [4+1] cycloaddition at room temperature.

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