Assessing Computational Methods to Calculate the Binding Energies of Dimers of Five-Membered Heterocyclic Molecules.

Computational electronic structure methods, including ab initio and density functional theory (DFT), have been assessed in calculating the binding energies of 14 five-membered heterocyclic dimers. The configurations were generated using classical molecular dynamics before optimization at the MP2/aug-cc-pVTZ. Benchmark binding energies are calculated at the CCSD(T)/CBS level of theory.

Unexpected XPS Binding Energy Observations Further Highlighted by DFT Calculations of Ruthenocene-Containing [Ir(ppy)(RCOCHCORc)] Complexes: Cytotoxicity and Crystal Structure of [Ir(ppy)(FcCOCHCORc)].

The series of iridium(III) complexes, [Ir(ppy)(RCOCHCOR')], with R = CH and R' = CH (), Rc (), and Fc (), as well as R = Rc and R' = Rc () or Fc (), and R = R' = Fc (), ppy = 2-phenylpyridinyl, Fc = Fe(η-CH)(η-CH), and Rc = Ru(η-CH)(η-CH), has been investigated by single-crystal X-ray crystallography and X-ray photoelectron spectroscopy (XPS) supplemented by DFT calculations. Here, in the range of 3.74 ≤ Σχ ≤ 4.

Synthesis, Electrochemistry and Density Functional Theory of Osmium(II) Containing Different 2,2':6',2″-Terpyridines.

In coordination chemistry, 2,2':6',2″-terpyridine is a versatile and extensively studied tridentate ligand. Terpyridine forms stable complexes with a variety of metal ions through coordination sites provided by the three nitrogen atoms in its pyridine rings. This paper presents an electrochemical study on various bis(terpyridine)osmium(II) complexes, addressing the absence of a systematic investigation into their redox behavior.

Effect of physicochemical parameters on the occurrence of per- and polyfluoroalkyl substances (PFAS) in aquatic environment.

Perfluoroalkyl substances (PFAS) and their distribution in aquatic environments have been studied extensively, but more information is needed to link these occurrences to their physicochemical characteristics. Understanding how these parameters influence PFAS can help predict their fate, mobility, and occurrences in water. This study reviewed the influence of physicochemical parameters on the occurrences of PFAS in aquatic environment using the relevant keywords to retrieve articles from databases spanning mostly between 2017 and 2024.