This computational exercise gives students an in-depth look at the reactants, transition state, and product of the crystal violet alkaline hydrolysis reaction. The exercise, which is aimed at second semester general chemistry students, involves DFT energy calculations on five structures: crystal violet cation, crystal violet alcohol, and 4-water…

Ion transport, involving the diffusion and migration of ions within the electrolyte, stands as a fundamental concept in electrochemistry and serves as the driving force for electrochemical reactions. Electric double layers are critical in the fields of electrochemical energy storage and chemical conversion, constituting a central focus of…

Periodicity in electronic molar entropy values has been shown on the basis of the electronic structures of the elements. Also, with the approximations discussed herein, one can estimate the electronic molar entropy without atomic spectroscopy results. All of this can be accomplished by showing the connection between the vector model of the atom…

Electrophilic aromatic substitution (EAS) represents an important class of reactions taught in the undergraduate organic chemistry curriculum. The EAS reaction of benzene and its substituted derivatives is generally described as proceeding through a carbocation (arenium cation) intermediate, and the regiochemistry of the product is heavily…

Computational chemistry techniques are used along with spectroscopy to characterize acetaminophen synthesized in an undergraduate chemistry laboratory experiment. The inclusion of electronic structure calculations to provide infrared and Raman spectra in the synthesis and characterization of acetaminophen connects over-the-counter medications with…

Benzoin, an [alpha]-hydroxy ketone, is stereoselectively reduced by sodium borohydride to yield hydrobenzoin, the stereochemistry of which is determined by acetalization and analysis of the derivative by NMR spectroscopy. This classical experiment has been enhanced by modern spectroscopic and computational analysis to enable students to…

Traditional physical chemistry conceptions of reaction mechanism are formulated in terms of stationary points of an Arrhenius-style "energy profile" that differs sharply (in purpose and form) from the corresponding Robinson-style "arrow-pushing" mechanistic conceptions of organic chemistry. We show here how these diverse…

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,…

Gaussian-2-Blender is an open-source application programming interface (API) written in Python that allows for the conversion of Gaussian input files to 3D objects of different formats. This new tool was developed in response to the shortcomings of available programs to import Gaussian calculations into augmented reality (AR) or virtual reality…

Calculating analytical uncertainties as a part of method validation is a relevant aspect of field and laboratory practices in instrumental analytical chemistry subjects, which usually require complex algorithms. This work describes the development and didactic use of an automatic and straightforward informatics tool, implemented in an Excel macro,…

In this article, we show a "very" simple algorithm for the evaluation of the character tables applicable to all finite point groups. The method uses linear combinations of the symmetry operators associated with the point group's classes as the basis set. Eigenvectors of the resulting matrix of such representations are related to the…

Theoretical and practical foundations of basic electrochemical concepts of heterogeneous charge transfer reactions that underline electrochemical processes are presented for their detailed study by undergraduate and postgraduate students. Several simple methods for calculating key variables, such as the half-wave potential, limiting current, and…

As simple and ubiquitous redox-active organic molecules, quinones participate in diverse electron transfer processes in chemistry and biological systems for energy transformation and signal transduction. We introduce here a practical exercise to study the redox potentials of benzoquinone and its two derivatives by combining the electrochemistry…

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.…

This review describes a computational chemistry exercise aimed at enhancing the understanding of upper-division undergraduates in organic chemistry and physical chemistry regarding the structures and aromaticities of cyclobutadiene and cyclooctatetraene. This exercise exposes students to chemical problems that require computational methods as a…