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…

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…

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…

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 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,…

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…

An instructional approach is presented for teaching the mole concept to high school introductory-level chemistry classes. Extensions to the strategy are presented for more advanced classes. The strength of the approach is based upon discovery. Students discover the Avogadro number and the mole concept. The discovery is based upon calculations that…

The aim of this article is to present a set of simple exercises that help the students of a second course in quantum chemistry to understand that some molecular properties do not improve even when the molecular energy improves with an increasing number of basis functions in the expansion of the wavefunction. The essential idea is to create a…

An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable computation and visualization of the electronic energies and properties of molecules. Here we describe how the QCP…

Integrating knowledge across disciplines has been shown to be a challenging, and yet it is a necessary skill that university students need to develop. Students who are able to connect different concepts, perspectives, and angles of a given topic are generally more engaged and have better understanding. However, designing lesson plans or…

A computational laboratory experiment investigating molecular models for hexagonal boron-carbon-nitrogen sheets (h-BCN) was developed and employed in an upper-level undergraduate chemistry course. Students used the Avogadro user interface for molecular editing and the WebMO interface for the quantum computational workflow. Density functional…

Activation energies form an energy barrier to a chemical reaction taking place. Simple collision theory, i.e. that particles need to collide to react, would suggest that activation energy is the energy needed to overcome a coulombic barrier provided by the negatively charged electrons contained within energy shells surrounding an atomic nucleus.…