Issue 35, 2022

Oxidative addition or Werner coordination complex? Reactivity of β-diketiminate supported main group and first-row transition metal complexes towards ammonia

Abstract

A series of neutral LM (L = [HC{(H3C)C(Dipp)N}2], Dipp = 2,6-iPr2C6H3, M = group 13: B–In, TM: Fe, Co, Ni, Cu) and L′M (L′ = [HC{(C[double bond, length as m-dash]CH2)(CCH3)(DippN)2}], M = group 14: C–Pb) compounds including a main group 13/14 and first-row transition metal complexes were studied computationally by density functional theory (DFT). The optimised complexes were assessed in terms of structural parameters and electronic structures to find trends and characteristics that could be used to predict their reactivity towards ammonia. In addition, the differences in oxidative addition and Werner coordination complex formation depending on the identity of the central element were investigated and the Werner complexes were evaluated by QTAIM and EDA-NOCV approaches. The computational results complement the earlier experimental studies and shed light on the feasibility of isolating novel main group Werner complexes or transition metal oxidative addition products.

Graphical abstract: Oxidative addition or Werner coordination complex? Reactivity of β-diketiminate supported main group and first-row transition metal complexes towards ammonia

Supplementary files

Article information

Article type
Paper
Submitted
26 Jul 2022
Accepted
16 Aug 2022
First published
17 Aug 2022
This article is Open Access
Creative Commons BY license

Dalton Trans., 2022,51, 13444-13450

Oxidative addition or Werner coordination complex? Reactivity of β-diketiminate supported main group and first-row transition metal complexes towards ammonia

P. Vasko and C. W. Lau, Dalton Trans., 2022, 51, 13444 DOI: 10.1039/D2DT02427F

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