The structure of the complexes of the type [Ni(L)(H(2)O)(2)](2+), where L is an amino alcohol ligand, L = N,N'-bis(2-hydroxyethyl)-ethane-1,2-diamine (BHEEN), N,N'-bis(2-hydroxycyclohexyl)-ethane-1,2-diamine (Cy(2)EN), and N,N'-bis(2-hydroxycyclopentyl)-ethane-1,2-diamine, (Cyp(2)EN) were investigated at the X3LYP/6-31+G(d,p) level of theory both in the gas phase and in solvent (CPCM model) to ...

Authorised Domains (AD) are introduced by DVB as a means to enable controlled electronic distribution of digital content. The main aim of an AD is to respect both the content provider’s and consumer’s interest, in the sense that the consumer is free to access and distribute content within the entire AD, while at the same time the rights of the content owners and service providers are covered by...

We have recently reported that the binuclear iron complexes Cp*Fe(μ-SR)2(μ,η 2-R2NNH)FeCp* (R = Me, Et; R = Me, Ph; Cp* = ηC5Me5) as novel models of nitrogenase could effectively catalyze the N−N bond cleavage of hydrazines, including NH2NH2 (J. Am. Chem. Soc. 2008, 130, 15250−15251). However, the mechanistic aspects involved in the catalytic cycle and the possibility of reducing N2 by these c...

This paper reports computational studies on the ortho alkylation of pyridines via C−H addition to olefins catalyzed by cationic half-sandwich rare-earth alkyl species. A detailed mechanism concerning the generation of catalytically active species and C−H addition has been computationally investigated at the molecular and electronic levels. The results support the mechanism based on experiments,...