The main aims of this work were the synthesis and characterization iron(III) complexes with a ditopic ligand H2L consisting bis(salicylidene)isothiosemicarbazide moiety N2O2 binding site crown-ether (O6) moiety. A series high-spin complexes, i.e. [FeIIILClBa(CH3OH)(H2O)0.5(ZnCl4)] (1), [FeIIILCl] (2), [FeIIIL(N3)] (3) [(FeIIIL)2O] (4), synthesized. characterized by mass spectrometry, IR UV-vis ...

In this study, the optical properties and excited-state dynamics of unique self-assembled donor-acceptor (DA) merocyanine dye stacks from dimer up to octamer, prepared via dipole-dipole interactions, are reported in terms coherent exciton formation an excimer-like state. Our findings based on steady-state absorption/emission, time-resolved fluorescence, transient absorption (anisotropy) measure...

Organosilanes bearing a phosphine imide moiety were synthesized and crystallographically characterized. Reaction of the pentacoordinated hydrodiphenylsilyl derivative with water gave [2-(diphenylphosphino)phenyl]diphenylsilanol accompanied by both reduction of the phosphine imide moiety and hydrolytic oxidation of the Si-H moiety.

Abstract: Systematic studies on the substituent effect in para substituted Fe(CO)4–pyridine complexes have been studied on the basis of DFT quantum-chemical calculations. The following substituents were taken into consideration: NO2, CN, CHO, F, H, CH3, and OH. Additionally, the Fe–N and Fe–C bonds were characterized on the basis of Atoms in Molecules topological analysis of electron density. I...

Two rht-type metal-organic frameworks (MOFs) based upon the tetrazolate moiety and pyrazolate moiety, respectively, have been investigated for carbon dioxide (CO2) adsorption and selective adsorption of CO2 over CH4, which shows that the rht-MOF featuring the pyrazolate moiety demonstrates superior performances compared to the rht-MOF based on the tetrazolate moiety. In spite of more exposed ni...

We here report a computational approach on the mechanism of allylicamination reactions using allyl-alcohols and amines as the substrates and phosphoramidite palladium catalyst 1a, which operates in the presence of catalytic amount of 1,3-diethylurea as a co-catalyst. DFT calculations showed a cooperative hydrogen-bonding array between the urea moiety and the hydroxyl group of the allyl alcohol,...