关键词: DFT calculations crystal structure hydrido luminescence phenanthroline ruthenium(II) complex α-diimine ligands

来  源:   DOI:10.1107/S2053229624005898

Abstract:
Three new ruthenium(II) polypyridyl complexes containing α-diimine ligands, namely, carbonylhydrido(1,10-phenanthroline-κ2N,N)bis(triphenylphosphine-κP)ruthenium(II) hexafluorophosphate, [RuH(C12H8N2)(C18H15P)2(CO)]PF6, carbonylhydrido(2,9-dimethyl-1,10-phenanthroline-κ2N,N)bis(triphenylphosphine-κP)ruthenium(II) hexafluorophosphate, and carbonylhydrido(4,7-dimethyl-1,10-phenanthroline-κ2N,N)bis(triphenylphosphine-κP)ruthenium(II) hexafluorophosphate, both [RuH(C14H12N2)(C18H15P)2(CO)]PF6, were synthesized and characterized by spectroscopic and X-ray diffraction methods. In these complexes, the ruthenium(II) ion adopts a distorted octahedral geometry. There are no intermolecular hydrogen bonds in the crystal structures of the analysed complexes and Hirshfeld surface analysis showed that the H...H contacts constitute a high percentage, close to 50%, of the intermolecular interactions.
摘要:
三个新的含α-二亚胺配体的钌(II)多吡啶配合物,即,羰基氢化(1,10-菲咯啉-κ2N,N)二(三苯基膦-κP)六氟磷酸钌(II),[RuH(C12H8N2)(C18H15P)2(CO)]PF6,羰基氢化(2,9-二甲基-1,10-菲咯啉-κ2N,N)二(三苯基膦-κP)六氟磷酸钌(II),和羰基氢化(4,7-二甲基-1,10-菲咯啉-κ2N,N)二(三苯基膦-κP)六氟磷酸钌(II),合成了[RuH(C14H12N2)(C18H15P)2(CO)]PF6,并通过光谱和X射线衍射方法进行了表征。在这些复合物中,钌(II)离子采用扭曲的八面体几何结构。所分析的配合物的晶体结构中没有分子间氢键,Hirshfeld表面分析表明H。.H联系人占很高的比例,接近50%,分子间的相互作用。
公众号