Low-Symmetry Phthalocyanines Bearing Carboxy-Groups: Synthesis, Spectroscopic and Quantum-Chemical Characterization

The synthesis and characterization of A3B-type phthalocyanines, ZnPc1–4, bearing bulky 2,6-diisopropylphenoxy-groups or chlorine atoms on isoindoline units “A” and either one or two carboxylic anchors on isoindoline unit “B” are reported. A comparison of molecular modelling with the conventional time dependent—density functional theory (TD-DFT) approach and its simplified sTD-DFT approximation provides further evidence that the latter method accurately reproduces the key trends in the spectral properties, providing colossal savings in computer time for quite large molecules. This demonstrates that it is a valuable tool for guiding the rational design of new phthalocyanines for practical applications.

Crystal structure of a trifluoromethyl benzoato quadruple-bonded dimolybdenum complex

The study of quadruple bonds between transition metals, in particular those of dimolybdenum, has revealed much about the two-electron bond. The solid-state structure of the quadruple-bonded dimolybdenum(II) complex tetrakis(μ-4-trifluoromethylbenzoato-κ2 O:O′)dimolybdenum(II) 0.762-pentane 0.238-tetrahydrofuran solvate, [Mo2(p-O2CC6H4CF3)4·2THF]·0.762C5H12·0.238C4H8O or [Mo2(C8H4F3O2)4(C4H8O)2]·0.762C5H12·0.238C4H8O is reported. The complex crystallizes within a triclinic cell and low symmetry (P\overline{1}) results from the intercalated pentane/THF solvent molecules. The paddlewheel structure at 100 K has inversion symmetry and comprises four bridging carboxylate ligands encases the Mo2(II,II) core that is characterized by two axially coordinated THF molecules and an Mo—Mo distance of 2.1098 (7) Å.

Anomalous Polarization Pattern Evolution of Raman Modes in Few-layer ReS2 by Angle-resolved Polarized Raman Spectroscopy

Low-symmetry of ReS2 has not only in-plane but also out-of-plane anisotropic light scattering, which is complicated, yet interesting with intrinsic strong electron-phonon coupling. In such case, the Raman tensor also...

Slow relaxations of Dy(III) single-ion magnets dominated by simultaneous binding of chelating ligands in low-symmetry ligand-fields

Electronic effect and geometry distortion of low-symmetry ligand-field on anisotropy barrier (Ueff) of spin reversal have been compared in three Dy(III) single-ion magnets through simultaneous binding of chelating ligands. The...