VibHam is an adaptable and user-friendly program designed for advanced diatomic molecule spectroscopy beyond the harmonic oscillator approximation. It employs numerical solutions to the rovibrational Schrödinger equation, accurately reproducing spectroscopic constants and offering insights into rovibrational wave functions, energy levels, and…

A laboratory experiment has been designed for teaching laboratories aimed at training students in the basics of spectroscopy in junior and senior level undergraduate chemistry courses. Despite the ubiquity of light-based tools in modern science, students often find it difficult to comprehend light and light-matter interactions. A portable…

Vibrational fine structure observed in the published He-I UV photoelectron spectra of H[subscript 2] and N[subscript 2] molecules recorded at room temperature and under microwave excitation or at 700 °C have been reexamined and compared with calculations of the Franck-Condon factors (FCFs) using simple harmonic oscillator wave functions and/or…

The dissolution of cobalt­(II) chloride in an appropriate binary alcohol solvent yields an equilibrium mixture, consisting of the differently colored octahedral (pink in color) and tetrahedral (blue in color) cobalt­(II) coordination complexes, which can exhibit a brilliant and reversible pink-to-blue color transition over a ~10 °C window - i.e.,…

An integrated laboratory experience in X-ray photoelectron spectroscopy (XPS) is designed for undergraduate and graduate students in chemistry, materials science, and other related fields. Focusing on ubiquitous Si, Cu, and their common oxides, students are guided to characterize a series of standard materials by XPS to understand the fundamentals…

Experiments that explore quantum principles while utilizing and reinforcing previous synthesis skills are excellent for engaging students and promoting the interconnected nature of chemistry. This experiment utilizes sophomore-level organic synthesis techniques to have students produce their own "meso" substituted porphyrins. The UV-vis…

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…

Student engagement in evidence-based argumentation plays a central role in science education. These skills can be developed when identifying organic molecules from the spectroscopic data. Molecular structural analysis fosters deep procedural knowledge, as it involves (i) flexibly applying a set of procedures to extract information from spectra,…

This paper describes a data set of IR, MS, H-1 NMR, C-13 NMR, DEPT, and 2D NMR spectra designed for undergraduate teaching. The data files are provided as MestReNova documents containing all the available spectra for each of the 251 different compounds in the data set. The spectral data in these files can be processed, manipulated, copied, and…

A laboratory experiment in which [superscript 1]H NMR and UV-vis spectroscopies are applied to probe the temperature dependence of a monomer-dimer equilibrium involving a cyclopentadienone derivative is described and discussed. Details of the data analysis for extraction of equilibrium constants from the raw experimental data from both techniques…

This study applied the functional near-infrared spectroscopy (fNIRS) to investigate frontal activity in autism when performing verbal fluency test and emotion recall task. We recruited 32 autistic adults without intellectual disability and 30 typically-developing controls (TDC). Prefrontal hemodynamic changes were evaluated by fNIRS when the…

This research paper aims to propose a novel didactic sequence inspired by an historical/epistemological study of the evolution of spectroscopy and in particular of colorimetry. The working principles of the historical color comparators and the visual color matching method, first proposed by Duboscq, stimulated us in the development of a five-step…

Machine learning (ML) is extensively applied in chemistry, particularly in vibrational spectroscopy. However, few teaching examples effectively demonstrate the capabilities of ML in classifying polymeric materials, exhibiting subtle spectral differences that elude visual discrimination. This study presents a teaching example specifically tailored…

Chemistry experiments involving biological aspects are in high demand. This laboratory exercise blends biochemistry and physical chemistry, illustrates key concepts of the virus capsid surface, and is designed for a chemistry laboratory course for students majoring in biology in college. The experimental part provides a mastery of…

The optical spectrometer is a widely established and widely used scientific instrument for analyzing biochemical samples. However, it is expensive, bulky, and requires an external power source and a computer to operate, which makes it difficult to use in resource-limited countries and in remote locations. Advancement in smartphone technology has…