Computational Investigation of the Preferred Binding Modes of N2O in Group 8 Metal Complexes,Inorganic Chemistry

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Computational Investigation of the Preferred Binding Modes of N2O in Group 8 Metal Complexes
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-11-25 , DOI: 10.1021/acs.inorgchem.0c02903
Kylie Fields ₁ , Brian M. Barngrover ₁ , J. Brannon Gary ₁

Affiliation

Nitrous oxide (N₂O) is a potentially important oxidant for green chemistry applications but thus far has shown limited examples as a ligand for transition metal complexes. Given the lack of reported N₂O complexes, density functional theory was utilized to study the potential binding effects in multiple group 8 metal complexes. N₂O is found to be a very weakly π-accepting ligand (approximately 1/3 as effective as CO). With the weak π-accepting character, the N₂O is predicted to be bound through the nitrogen atom in a linear geometry. In all calculated ruthenium and osmium complexes, the nitrogen bound mode of binding is preferred. Only by introduction of a very weak π-donor metal (such as iron) can the N₂O be found to slightly prefer binding through the oxygen atom in a purely σ-donor fashion.

中文翻译：

第8族金属配合物中N ₂ O优选结合方式的计算研究

一氧化二氮（N ₂ O）是绿色化学应用中潜在的重要氧化剂，但到目前为止，作为过渡金属配合物的配体，已显示出有限的例子。由于缺乏报道的N ₂ O配合物，因此采用密度泛函理论研究了多种8族金属配合物中的潜在结合作用。发现N ₂ O是一种非常弱的π接受配体（大约是CO的1/3）。由于π接受性弱，因此可以预测N ₂ O以线性几何形状通过氮原子结合。在所有计算出的钌和配合物中，氮结合的结合方式是优选的。N ₂只能通过引入非常弱的π供体金属（例如铁）来实现人们发现稍微偏爱纯粹以σ供体方式通过氧原子结合。

更新日期：2020-12-21

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