title: High-Spin Iron(I) and Iron(0) Dinitrogen Complexes Supported by N-Heterocyclic Carbene Ligands.
abstract: The use of 1,3-dicyclohexylimidazol-2-ylidene (ICy) as ligand has enabled the preparation of the high-spin tetrahedral iron(I)- and iron(0)-N2 complexes, namely [(ICy)3 Fe(N2 )][BPh4 ] (1) and [(ICy)3 Fe(N2 )] (2), the electronic structures of which have been established by various spectroscopic characterization and DFT calculations. The frequency of the N-N stretching resonance of the iron(0)-N2 complex is the lowest among the reported terminal N2 complexes of iron, signifying the beneficial roles of strongly σ-donating ligands in combination with the high-spin low-valent iron center in promoting N2 -activation. The iron(0)-N2 complex can convert reversibly to the low-spin iron(II)-N2 hydride complex [(ICy)2 (ICy')Fe(N2 )(H)] (4).
authors.affiliation: State Key Laboratory of Organometallic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, P. R. China.
authors.forename: Zhenwu
authors.initials: Z
authors.lastname: Ouyang
authors.affiliation: State Key Laboratory of Organometallic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, P. R. China.
authors.forename: Jun
authors.initials: J
authors.lastname: Cheng
authors.affiliation: Instrumental Analysis Center, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai, 200240, P. R. China.
authors.forename: Lingling
authors.initials: L
authors.lastname: Li
authors.affiliation: Instrumental Analysis Center, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai, 200240, P. R. China.
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Bao
authors.affiliation: State Key Laboratory of Organometallic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai, 200032, P. R. China. deng@sioc.ac.cn.
authors.forename: Liang
authors.initials: L
authors.lastname: Deng