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In this study, 4-(3-methoxyphenyl)piperazin-1-ium 4-(3-methoxyphenyl)piperazine-1-carboxylate monohydrate was synthesized and characterized by using spectroscopic (XRD, FT-IR, FT-Ra, and NMR) techniques. Theoretical calculations were performed in the DFT method using the B3LYP functional and the 6–311 + + G(d,p) basis set and compared with the experimental results. It was determined that the geometric parameters and spectroscopic data obtained from the DFT calculations were in high agreement with the experimental results. The HOMO–LUMO energy gap was calculated at 5.19 eV, while this value was experimentally found at 4.26 eV from the UV–Vis absorption spectrum. Although the experimental and theoretical values are different from each other, according to both results, this synthesized structure has low reactivity and a tendency to be stable. Also, the electronic (MEP, Fukuki functions, and charge analyses), nonlinear optical, and thermodynamic properties (heat capacity, entropy, enthalpy change, and Gibbs free energy) of the title complex were investigated. Electrophilic and nucleophilic regions were found to be the same in all of the electronic investigation analyses. The first hyperpolarizability value was calculated to be 25 times (9.27 × 10–30 esu) greater than that of the urea used for comparison. Therefore, it has very good nonlinear optical properties. The change in the values of calculated thermodynamic properties depending on the temperature change shows that the thermodynamic system of the structure changed. Finally, antimicrobial activity studies were carried out to evaluate the biological activity of this synthesized complex, the experimental results were supported by molecular docking studies, and the toxicological and physicochemical properties of the complex were investigated. © 2023, Institute of Chemistry, Slovak Academy of Sciences.

Magnetic solid-phase extraction coupled to high-performance liquid chromatography (HPLC)-diode array detection method has been developed for the sensitive analysis of Anastrozole (ANA) and Letrozole (LET) in human urine samples. Characterization studies of the newly synthesized material (Fe3O4@TEPA) were carried out by Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction, Raman spectroscopy, and scanning electron microscope techniques. The method has provided linearity for both the analytes ( r2 > 0.9900) in the range of 4.00–160.00 ng mL−1. The limit of detections for ANA and LET was found to be 1.14 and 1.26 ng mL−1, respectively. The limit of quantification for ANA and LET was obtained 3.78 and 3.86 ng mL−1, respectively. The new method was simple, convenient, fast, and suitable for the direct analysis of ANA and LET in urine samples. Finally, the developed method was applied to the spiked human urine samples to test accuracy and repeatability. Recovery values for each of the molecules were calculated in the range of 93.4–108.0% (n = 3) at two concentration levels, while % RSDs were lower than 6.2%.

Here, a new and inexpensive polymer nanomaterial consisting of polyacrylamide and carmine (PAM-CR) was synthesized to provide selective extraction of aluminum and chromium from vegetable samples prior to their determination by flame atomic absorption spectrometry. Various characterized techniques including scanning electron microscopy, Fourier transform infrared spectroscopy and X-ray powder diffraction were applied to investigate the structure and morphology of the PAM-CR. Important factors were investigated and optimized to improve the effectiveness of the adsorbent. Under optimized conditions, calibration graphs for Al(III) and Cr(III) were linear in the range from 0.2 to 400.0 μg L− 1 and 1.0 to 500.0 μg L− 1, respectively. Satisfied recoveries between 93.1% and 102.7% were obtained with detection limits of 0.06 μg L−1 and 0.35 μg L−1 for Al(III) and Cr(III), respectively. The relative standard deviation was in range of 2.0–2.3%. The PAM-CR can be reused 8 times without significant loss in the recovery. After validation study with certified reference material, the proposed method was successfully applied to the pre-concentration and determination of Al(III) and Cr(III) in vegetable samples