Novel 'main-part' isostructuralism in metal complexes with 1-methylimidazole: crystal structures, energy calculations and magnetic properties.

Two new transition metal complexes with 1-methylimidazole (1-MeIm) and azide as ligands, namely, [Co(1-MeIm)(N)] (1) and [Ni(1-MeIm)(N)] (2), have been synthesized and characterized by IR, Raman, UV-Vis and XPS spectroscopy. Their crystal structures were solved by single-crystal X-ray diffraction. The supramolecular self-assembly of the two complexes is governed by non-classical C-H⋯N hydrogen bonds and C-Hπ interactions.

Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: crystal structures, Hirshfeld surface analysis and luminescence properties.

Four new thiocyanate-Zn(ii) and -Cd(ii) complexes with 1-methylimidazole (1-MeIm) and 2-methylimidazole (2-MeIm), namely, Zn(1-MeIm)(SCN) (1), Zn(2-MeIm)(SCN) (2), Cd(1-MeIm)(SCN) (3) and polymeric [Cd(2-MeIm)(SCN)] (4), have been synthesized and characterized by IR, Raman and UV-Vis spectroscopy. The thermal behavior for all complexes was evaluated by thermo-gravimetric analysis and differential thermal analysis. The crystal structures of complexes 1-4 were solved by single-crystal X-ray diffraction methods.

Ab-initio and DFT calculations on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde.

The experimental and theoretical study on the molecular structure and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde (DMABA) is presented. The IR and Raman spectra were recorded in solid state. Optimized geometry, vibrational frequencies and various thermodynamic parameters of the title compound were calculated using DFT methods and are in agreement with the experimental values.