Issue 14, 2016

Exploring the reducing role of boron: added insights from theory

Abstract

Carbon–carbon coupling in CO molecules is a challenging proposition, and very few main group complexes have been shown to effect this process. A recently reported triply bonded diboryne system (1) is notable for coupling four CO molecules to produce a (bis)boralactone species. The current full quantum chemical computational investigation with density functional theory (DFT) provides important insights into the nature of the CO coupling process by triply bonded diboryne systems. The complete reaction pathway leading to the formation of the (bis)boralactone has been determined. Factors that make this system so successful in coupling CO groups have been elucidated, and pertinent issues, such as why the coupling process stops after four CO additions, have been explored. Also, importantly, insights have been gained through the natural bond orbital (NBO) analysis into how the back-donation from diboryne activates CO.

Graphical abstract: Exploring the reducing role of boron: added insights from theory

Supplementary files

Article information

Article type
Paper
Submitted
29 sep 2015
Accepted
17 nov 2015
First published
18 nov 2015

Dalton Trans., 2016,45, 5978-5988

Author version available

Exploring the reducing role of boron: added insights from theory

Y. Dangat and K. Vanka, Dalton Trans., 2016, 45, 5978 DOI: 10.1039/C5DT03799A

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