Axial Coordinated Manganese(III) Porphyrin/Tetraazaporphyrin - 4-(10-phenylanthracen-9-yl)Pyridine Dyads: Self-Assembly, Structure and Spectral Properties in Ground and Excited States.

Self-assembly of new donor-acceptor systems based on (5,10,15,20-tetraphenylporphinato)manganese(III)/(5,10,15,20-tetra-4-tert-butylphenylporphinato)manganese(III)/(octakis(4-tert-butylphenyl)tetraazaporphinato)manganese(III) acetate ((AcO)MnTPP/(AcO)MnTBPP/(AcO)MnTAP) and 4-(10-phenylanthracen-9-yl)pyridine (PyAn) was studied using fluorescence spectroscopy and mass spectrometry. It was found that the coordination complexes of 1 : 1 composition (dyads) are formed in toluene. The spectral properties, the chemical structures and redox behavior of the dyads were described using H NMR, IR, ESR spectroscopy and cyclic voltammetry, respectively.

Field induced slow magnetic relaxation in a linear homotrinuclear manganese heterospin coordination compound with = 7/2 ground state and intriguing spin density distribution.

We report a first example of field-induced ( = 2500 Oe) slow magnetization relaxation in the homotrinuclear linear heterospin manganese coordination compound with = 7/2 ground state, based on the bidentate 3,5-di--butyl-1,2-benzoquinone-1-monooxime (HL) ligand with composition {[MnL]Mn[MnL]}.

N Basicity of Substituted Fullero[60]/[70]pyrrolidines According to DFT/TD-DFT Calculations and Chemical Thermodynamics.

The basicity thermodynamic parameters of pyridyl/imidazole-substituted fullero[60]/[70]pyrrolidines with respect to N heteroatoms in dichloromethane, which are necessary both to deepen insight into aromaticity "neque levia" and to create supramolecular chemical structures for application, are obtained and discussed in this work. Because of the presence of a chromophore in the molecules, the acid-base reactions of three C derivatives functionalized in different ways and one C derivative are studied using spectrophotometric titration with trifluoroacetic acid. The dependence of the p values determined using the data on Hammett's acidity functions, , for a binary nonaqueous solvent on the molecule's chemical structure is shown.

A trinuclear nickel(II) Schiff base complex with phenoxido- and acetato-bridges: combined experimental and theoretical magneto-structural correlation.

We describe the synthesis and characterization of a new trinuclear Ni(ii) Schiff base complex of formula [Ni3(L)2(NCS)2(OAc)2(CH3OH)2] (1) where HL is the 1 : 1 condensation product of 2-picolylamine and o-vanillin. The crystal structure of complex 1 shows that the two terminal Ni(ii) ions are connected to the central one through a phenoxido- and a syn-syn acetato bridge, giving rise to a very bent configuration in the Ni3-core. Magnetic susceptibility measurements show the presence of a weak antiferromagnetic coupling with J = -3.

DFT Study of the CNS Ligand Effect on the Geometry, Spin-State, and Absorption Spectrum in Ruthenium, Iron, and Cobalt Quaterpyridine Complexes.

Geometry parameters, total energy of the system in different spin states, harmonic vibrational frequencies, and absorption spectra were computed for a range of mononuclear quaterpyridine Ru(II), Fe(III/II), and Co(III/II) complexes with two axial ambidentate CNS ligands by using density functional theory (DFT) and time-dependent DFT calculations. Both structural and electronic properties were found to be correlating with the type of the binding atom in the CNS ligand (isomerization differs by 4-13 kcal·mol). The N-bonding of CNS ligands is energetically favored.