Synthesis of (Z)-alkenes is challenging because the (E) stereoisomers are usually more stable. Energy transfer photocatalysis has emerged as an efficient strategy for (E) [right arrow] (Z) alkene isomerization. We report the development of an advanced undergraduate laboratory experiment that introduces students to contemporary organic…

The acid-catalyzed dehydration of regioisomeric methylcyclohexanols is a classic organic chemistry experiment featured in a variety of laboratory textbooks and literature. The mechanistic details of this reaction have received an inconsistent and occasionally inaccurate treatment, wherein the reaction has been described as a mix of E1, E2-like,…

The introduction of Computational Chemistry via "Molecular Modelling and Drug Design" course at undergraduate level has opened wide possibilities for students to expand their knowledge of quantum chemistry, organic reaction mechanisms, protein-ligand interactions, drug design, and probable "in vivo" behavior of drug candidates.…

In undergraduate chemistry curricula that include computational modeling, students may gain first-hand experience in both introductory and advanced applications of this technique. However, although students can be exposed to the predictive power of computational work, its capabilities are often limited to determining the intrinsic properties of…

Modeling an inter-ring torsional profile of a simple2,2'-bithiophenemolecule has been used to illustrate the main concepts associated with basic molecular modeling within an introductory course in a master's degree on computational modeling. The methodology proposed in the activity has been used to guide and train the student along the classical…

The reaction rate and rate law are chemical kinetics concepts that undergraduate students have difficulty understanding and applying in real life. A further challenge is the overall reaction rate of consecutive reactions. Herein we present a creative teaching practice using the analogy-based approach to exploit the similarities between the…

"Complexation TOPOS" is a free software package to generate 3-D topographic surfaces ("topos") for metal-ligand complexometric titrations in aqueous media. It constructs surfaces by plotting computed equilibrium parameters above a composition grid with "volume of ligand added" as the x-axis and overall system dilution…

Numerous computational and spectroscopic studies have demonstrated the decisive role played by nonadiabatic coupling in photochemical reactions. Nonadiabatic coupling drives photochemistry when potential energy surfaces are nearly degenerate at avoided crossings or truly degenerate at unavoided crossings. The dynamics induced by nonadiabatic…

When new concepts, models, or theories are introduced in a course, their presentation should be accurate, even if depth is not the goal. In a recent publication in this Journal, the Woodward-Hoffmann rules were invoked in the context of a new laboratory experiment, but the associated description was inaccurate. Here we aim to clarify the…

A hands-on activity appropriate for first-semester general chemistry students is presented that combines traditional VSEPR methods of predicting molecular geometries with introductory use of molecular modeling. Students analyze a series of previously calculated output files consisting of several molecules each in various geometries. Each structure…

Computational thinking is a component of the Science and Engineering Practices in the Next Generation Science Standards, which were adopted by some states. We describe the activities in a high school chemistry course that may develop students' computational thinking skills by primarily using Excel, a widely available spreadsheet software. These…

Undergraduate organic chemistry textbooks and Internet websites use a variety of approaches for presenting and explaining the impact of halogen atom size on trends in bond strengths and/or acidity of hydrogen halides. In particular, several textbooks and Internet websites explain these trends by invoking decreasing orbital overlap between the…

The coupling of a student experiment involving the preparation and use of a catalyst for the asymmetric epoxidation of an alkene with computational simulations of various properties of the resulting epoxide is set out in the form of a software toolbox from which students select appropriate components. At the core of these are the computational…

The heterogeneous equilibrium of the solubility of calcium hydroxide in water is used to predict both its solubility product from solubility and solubility values from solubility product when inert salts, in any concentration, are present. Accepting the necessity of including activity coefficients to treat the saturated solution of calcium…

In enzyme kinetic studies, linear transformations of the Michaelis-Menten equation, such as the Lineweaver-Burk double-reciprocal transformation, present some constraints. The linear transformation distorts the experimental error and the relationship between "x" and "y" axes; consequently, linear regression of transformed data…