Related Experiment Video
Updated: Jun 18, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Playing the quantum chemical slot machine: an exploration of ABX(2) compounds
Xiao-Dong Wen1, Thomas J Cahill, Nicholas M Gerovac
1Department of Chemistry and Chemical Biology, Cornell University, Baker Laboratory, Ithaca, New York 14853-1301, USA.
Abstract:
The structures and electronic properties of a number of real and hypothetical ABX(2) compounds sharing (or evolving from) a single P4/mmm structural type are examined. These include the known CaCuO(2) and SrFeO(2) phases. A number of variations of this P4/mmm ABX(2) framework, some obvious, some exotic, all with a chemical motivation, were investigated: A = alkali metal, alkaline earth metal or La, B = Ti, Fe, Cu, or Pt, and X = C, O, S, C(2), H(2), or F. Careful attention was given to the d-orbital splitting patterns and magnetic states (ferromagnetic or antiferromagnetic) of these compounds, as well as their stability gauged by phonon dispersions and energetics. The most interesting as yet unmade compounds that emerged were (a) a carbide SrFe(C(2))(2), containing C(2) units with a C-C distance of 1.267 A, (b) an AeTiO(2) series, with Ti-Ti bonding, part sigma, part pi, tuned by the Ae(2+) cation size, and (c) NaPtF(2), for which a second structure was found, containing a hexagonal layering of (PtF(2))(-) molecules.
Related Concept Videos
Hybridization of Atomic Orbitals II
Hybridization of Atomic Orbitals I
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds
π Electron Effects on Chemical Shift: Overview
Atomic Orbitals
The Quantum-Mechanical Model of an Atom

