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Ruthenium (II) β -diketimine as hydroamination catalyst, crystal structure and DFT computations
Transition Metal Chemistry ( IF 1.6 ) Pub Date : 2021-04-14 , DOI: 10.1007/s11243-021-00456-6
Sara Dindar , Ali Nemati Kharat , Barzin Safarkoopayeh , Alireza Abbasi

A new half-sandwich ruthenium (II) complex containing β-diketiminate ligand has been synthesized and used for hydroamination of acrylonitrile with aromatic and aliphatic amines. The catalytic activity of prepared complex was compared with a series of ruthenium complexes of β-diketiminate ligands, and the effect of electronic and steric properties of these ligands on catalytic activity of their complexes was investigated. Replacement of H atom in α position of β-diketiminate with (CF3) as an electron-withdrawing group leads to decreasing the reaction yield, and on the other hand, electron-donating group (CH3) has the opposite effect. In addition, crystal structure of [Ru(p-cymen)Cl(LH,Cl)] was determined by single X-ray crystallography. Hirshfeld surface analysis has been performed to determine the dominate interactions in molecular crystal. Furthermore, density functional, QTAIM and energy calculations have been carried out, to get the detailed insight into electronic and bonding characteristics of titled compound.



中文翻译:

钌(II)β-二酮亚胺作为加氢胺化催化剂,晶体结构和DFT计算

合成了一种新的含β-二酮基配体的半三明治钌(II)配合物,并将其用于丙烯腈与芳香族和脂肪族胺的加氢胺化反应。将制备的配合物的催化活性与一系列β-二酮基配体的钌配合物进行了比较,并研究了这些配体的电子和空间性质对其配合物催化活性的影响。用(CF 3)作为吸电子基团取代β-二酮亚胺的α位上的H原子导致反应产率降低,另一方面,给电子基团(CH 3)具有相反的作用。另外,[Ru(p -cymen)Cl(LH,Cl)]通过单X射线晶体学测定。已经进行了Hirshfeld表面分析,以确定分子晶体中的主要相互作用。此外,已经进行了密度泛函,QTAIM和能量计算,以深入了解标题化合物的电子和键合特性。

更新日期:2021-04-14
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