Valence shell electron pair repulsion theory (VSEPR) as explained in most textbooks predicts that substituents bonded to a central atom in AX[subscript n]E[subscript z][superscript c] species (A = main-group central atom, X = substituent, E = lone pair on central atom, c = charge) will change their X-A-X angles to bend away from the lone pairs.…

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…

Oxidation number (ON) is taught as an electron-counting concept for redox reactions in chemistry curriculum. The molecular formula method, the Lewis formula method, and the structural formula method have all been used to determine ON. However, the task of assigning ON still poses problems for some teachers and students. This paper explores a new…

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…

This article presents computational chemistry exercises that are designed to be incorporated into an undergraduate physical chemistry course. This activity teaches computational chemistry as it is performed in higher-level research (in a command-line environment and executed on a high-performance computing cluster) to provide students with a…

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…

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,…

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…