This article highlights some of the challenges in explaining simple substituent effects on keto-enol equilibria, particularly to an undergraduate audience. Quantum-chemical calculations were performed to identify the role of intramolecular hydrogen bonding, inductive effects due to electron-withdrawing groups, and cross-conjugation on the…

Dilute guarana´ ("Paullinia cupana") powder aqueous extract is a soft drink that contains three structurally related methylxanthines (MXs), caffeine (CF), theobromine (TB), and theophylline (TP); CF is present in a large excess. Literature data show that values of [lambda][subscript max] and [epsilon][subscript max] of these three MXs…

In recent years, chemistry educators are increasingly adopting immersive virtual reality (IVR) technology to help learners visualise molecular interactions. However, educational studies on IVR mostly investigated its usability and user perceptions leaving out its impact on improving conceptual understanding. If they evaluated students' knowledge…

In this article, we describe a fully computational laboratory exercise that results in an increase of students' understanding of what quantum chemical geometry optimization calculations are doing to find minimum energy structures. This laboratory exercise was conducted several times over multiple years at a small private undergraduate institution,…

Central to conceptual understanding of STEM disciplines is visuospatial processing. Despite its acknowledged role in assuring learners' success, less is known about the underlying reasoning students must employ when solving 3-D problems and the ways in which gaining an understanding of this can inform formative assessment and learning in STEM…

Designing safer chemicals is an integral part of green chemistry that supports good health and well-being. The teaching of molecule design through relevant courses has important implications for the education of sustainable chemists. In these courses, training in toxicology and hazard assessment is essential for students to study benign chemical…

This perspective paper analyses the possibilities and challenges of using cheminformatics as a context for STEM education. The objective is to produce theoretical insights through a SWOT analysis of an authentic educational cheminformatics project where future chemistry teachers engineered a physical 3D model using cheminformatics software and a…

An absorption line at 900 nm has been observed in Perspex. Samples of 1 and 2 cm thickness were used and the integrated absorption (line width times peak absorption) of the line was proportionate to the thickness. Facilities for lowering the sample temperature were not available and therefore both measurements were carried out at room temperature.…

The rise of virtual and online education in recent years has led to the development and popularization of many online tools, notably three-dimensional (3D) models and augmented reality (AR), for visualizing various structures in chemical sciences. The majority of the developed tools focus on either small molecules or biological systems, as…

The inductive effect is one of the very important concepts of electronic effects in organic chemistry. In traditional teaching methods, only the origin, transmission mode, and decay of the inductive effect are introduced briefly, which is not conducive to students' complete understanding of the inductive effect. This work developed a new method to…

The effectiveness of a formal charge method to draw Lewis structures that was developed by Curnow was studied quantitatively by direct comparison of two groups of students: one of which was taught the new formal charge method and another that was taught a traditional method. Students' marks on a common assessment were found to improve by…

The application of chemistry concepts in biological settings plays an important role in the interdisciplinary field of drug discovery and development. This is true for molecular docking, where an understanding of intermolecular forces and noncovalent interactions is useful for rational drug design and development. Here we report the design and use…

The main difficulty in studying molecular symmetry is the mental manipulation of molecules when searching for symmetry. Numerous methods of teaching molecular symmetry require students to identify symmetry elements of objects or molecules. As an alternative, we propose activity that identifies symmetry using elements outside the objects, together…

Development of three-dimensional (3D) printing technology has started a new chapter for in-classroom modeling of chemical molecules. The technology provides the opportunity to design and produce various types of personalized models. However, using classical 3D printers is time consuming, and it is hard to involve students in the modeling process…

In this paper, we develop a general but very simple mathematical foundation for the predefined coefficient graphical method of Hückel molecular orbital theory (HMO). We first present the general solution for the recurrence relation of the coefficients of Hückel molecular orbitals (MOs). Subsequently, for all the three unbranched hydrocarbons,…