In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co,...
Accurate ionization energies are essential for understanding the electronic structures of atoms and molecules and benchmarking quantum-chemical methods. We report the calculated ionization energies of the H, C, N, O, F, P, and S atoms using several q...
Pt(0) complexes have been widely used as catalysts for important reactions, such as the hydrosilylation of olefins. In this context, nuclear magnetic resonance (NMR) spectroscopy plays an important role in characterising of new structures and elucida...
This study aims to do a morphological and biochemical characterization of selected wild hop populations from the Banja Luka region, as plant material with potential value for introduction into plant selection. Female inflorescences (cones) from seven...
Persimmon (Diospyros kaki), a familiar and widespread fruit worldwide, is known to exhibit several physiological effects because of the presence of pharmacologically active compounds called phytochemicals. However, its high-molecular-weight compounds...
Platinum chemistry covers a wide range of applications, including homogeneous and heterogeneous catalysis as well as cancer therapy. Numerous Pt complexes have been synthesized and studied in recent years, with NMR spectroscopy serving as the primary...
A new polymorph of the ruthenium(II) diclofenac complex with formula [Ru(p-cymene)(diclo)Cl] was synthesized, and its crystal structure was solved by single crystal X-ray diffraction. The structure was refined by HAR, using five different relativisti...
Highways and their surrounding areas in mountainous and plateau regions are particularly susceptible to environmental changes, which can significantly impact their safety. In the context of global warming, the magnitude of environmental changes aroun...
The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN−....
For an active pharmaceutical ingredient, it is important to stabilize its specific crystal polymorph. If the potential interconversion of various polymorphs is not carefully controlled, it may lead to deterioration of the drug’s physicochemical...
The cocrystallization of trans-[PtI2(NCR)2] (R = NMe21, NEt22, Ph 3, o-ClC6H44) with iodine and iodoform gave the crystalline adducts 1∙4I2, 2∙2CHI3, 3∙2CHI3, and 4∙4I2, whose structures were studied by single-crystal X-ray di...
Stabilization of specific crystal polymorphs of an active pharmaceutical ingredient is crucial for preventing uncontrollable interconversion of various crystalline forms, which affects physicochemical properties as well as physiological activity. Co-...
Molecular geometry, infrared (IR) vibrational frequencies, and ultraviolet–visible (UV-Vis) electronic absorption spectra of the trivalent iron tris(acetylacetonate) complex, Fe(III)(acac)3, were computed using hybrid meta-generalized gradient...
Three diaryliodonium dicyanoargentates(I), [MesIAr][Ag(CN)2] (Ar = Ph 1, Mes 2, 4-MeC6H4 3; Mes = 2,4,6-Me3C6H2), were prepared by anion metathesis. The X-ray structural analyses for these crystals revealed C–IIII∙∙∙N&equ...
The cocrystallization of trans-[PtI2(NCN(CH2)5)2] and iodoform (CHI3) yields crystalline adduct trans-[PtI2(NCN(CH2)5)2]∙2CHI3, the structure of which was studied via single-crystal X-ray diffractometry (XRD). In the XRD structure of trans-[PtI...
The absence of adequate force field (FF) parameters to describe certain metallic complexes makes new and deeper analyses impossible. In this context, after a group of researchers developed and validated an AMBER FF for a platinum complex (PC) conjuga...
To study the distribution features of microorganisms in distinct hydrological areas of the southern Qinshui Basin, C-N-S microorganisms were studied using 16S RNA sequencing, metagenome sequencing and geochemical technologies, showing the high sensit...