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.