Structural and spectroscopic study of novel Ag(I) metal–organic complexes with dyes – Experimental vs. theoretical methods

Sixteen new metal–organic AgI-compounds of organic dyes are synthesized, isolated spectroscopic and structurally elucidated by means of single crystal and powder X-ray diffraction, high resolution ESI mass spectrometry (MS), electronic absorption (EAs) and vibrational spectroscopy, diffuse reflectance (Ds) and fluorescence (Fs) spectroscopy in condense phases, nuclear-magnetic resonance, ICP, and thermal methods. Quantum chemical DFT calculations, as well as NBO analysis are performed of the novel complexes and ligands. Structurally related model metal–organic chromophores are also studied. The obtained correlation between the theoretical and experimental data marked the studied complexes as promising novel nonlinear optical (NLO) materials.

The paper contains the experimental and theoretical examination of sixteen novel metal-organic AgI-compounds of four classes of organic dyes, which were synthesized, isolated spectroscopic and structurally characterized by series of physical methods and techniques. The obtained promising results about their physical properties, by tuning of the molecular skeleta of the ligands as well as 1D–3D structures of the complexes marked their potential application as novel nonlinear optical organic and metal-organic materials.Figure optionsDownload as PowerPoint slideHighlights
► AgI-complexes.
► Organic dyes.
► NLO materials.
► Quantum chemistry.