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JOURNAL OF CHEMICAL EDUCATION 2025年第5期102卷 2144-2150页

作者： Menezes, Filipe Slugocka, Emilia Wieckowska, Anna Helmholtz Munich Inst Struct Biol Mol Targets & Therapeut Ctr D-85764 Neuherberg Germany Jagiellonian Univ Med Coll Fac Pharm Dept Physicochem Drug Anal PL-30688 Krakow Poland Jagiellonian Univ Med Coll Doctoral Sch Med & Hlth Sci PL-31530 Krakow Poland

Huckel Molecular Orbital (HMO) theory is a hallmark in teaching undergraduate quantum chemistry. However, it is exclusive to molecular quantum mechanics courses. Here, we introduce a simple application that is readily used by students and tutors from diverse chemistry, pharmacy, and life sciences backgrounds. The input to the app is an SDF geometry file, a molecular charge, and an electronic state. The program automates the calculation of fundamental electronic and chemical aspects of a system: pi-populations, pi-molecular orbitals (MOs), MO diagrams, and total pi-energies. The web application is user-friendly, intuitive to use, and suited for exploring concepts bridging MO theory with other domains of chemistry such as organic, medicinal, and physical chemistry. The Python script offers a more detailed output suitable for quantum chemistry courses.

关键词： Upper-Division Undergraduate Graduate Education Interdisciplinary Organic Chemistry PhysicalChemistry computer-based learning Web-based learning Computational Chemistry Molecular Orbital Theory

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The Rayleigh-Ritz Variation Method: An Illustrative Application to Anharmonicity of the Hydrogen Chloride Molecule Vibrations

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JOURNAL OF CHEMICAL EDUCATION 2025年第4期102卷 1529-1535页

作者： Borowski, Piotr Kowalska, Karina Pikuta, Piotr Mar Curie Sklodowska Univ Lublin Inst Chem Sci Fac Chem Dept Theoret Chem PL-20031 Lublin Poland

In this paper a new approach to presenting the Rayleigh-Ritz method to chemistry students is described. The emphasis is on the methodological aspects that students should concentrate on, rather than on computational issues (e.g., calculations of integrals). The method is illustrated by the example of its application to the problem of anharmonicity of the HCl molecule vibrations. An Excel workbook to perform calculations without distracting students from the essence of the method was prepared. The relevant integrals, including integrals for the anharmonic terms up the sixth order, were programmed using the well-known formulas. The Jacobi diagonalization procedure was implemented in Visual Basic as an Excel macro. This procedure can be easily used provided the Hamiltonian matrix is available. This matrix can be readily assembled from the precomputed integrals and adjusted according to the users' needs, e.g., by straightforward inclusion of the desired anharmonic terms to the potential. Issues to be discussed with students based on the results obtained for the fourth-order anharmonic potential are also suggested. It is also highly recommended that students carry out similar calculations, e.g., by including higher order terms to see the changes in the oscillator energy levels. The workbook can be easily adapted for calculations on other diatomic molecules at any computational level. In addition, a Wolfram Mathematica notebook for performing similar calculations was also provided for the users' convenience.

关键词： Upper-Division Undergraduate Physical Chemistry Interdisciplinary computer-based learning Laboratory Reports IR Spectroscopy Quantum Chemistry Theoretical Chemistry

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A Pedagogical Tour of the Fourier Transform with Applications to NMR and IR Spectroscopy

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JOURNAL OF CHEMICAL EDUCATION 2025年第5期102卷 1972-1980页

作者： Dominic III, Anthony J. Cipolla, Nicholas L. Pfalzgraff, William C. Jankowski, Jeffrey A. Rapf, Rebecca J. Montoya-Castillo, Andres Univ Colorado Boulder Dept Chem Boulder CO 80309 USA Trinity Univ Dept Chem San Antonio TX 78212 USA Chatham Univ Dept Chem Pittsburgh PA 15232 USA North Cent Coll Dept Chem Naperville IL 60540 USA

The Fourier Transform (FT) is a fundamental tool that permeates modern science and technology. While chemistry undergraduates encounter the FT as early as the second year, their courses often only mention it in passing because computers frequently perform it automatically behind the scenes. Although this automation enables students to focus on 'the chemistry', students miss out on an opportunity to understand and use one of the most powerful tools in the scientific arsenal capable of revealing how time-dependent signals encode chemical structure. Although many educational resources introduce chemists to the FT, they often require familiarity with sophisticated mathematical and computational concepts. Here, we present a series of three self-contained, Python-based laboratory activities designed for undergraduates to understand the FT and apply it to analyze audio signals, an infrared (IR) spectroscopy interferogram, and a nuclear magnetic resonance (NMR) free induction decay (FID). In these activities, students observe how the FT reveals and quantifies the contribution of each frequency present in a temporal signal and how decay time scales dictate signal broadening. Our activities empower students with the tools to transform their own temporal data sets (e.g., FID) to a frequency spectrum. To ensure accessibility of the activities and lower the barrier to implementation, we utilize Google Colab's open-source, cloud-based platform to run Jupyter notebooks. We also offer a prelaboratory activity that introduces students to the basics of Python and the Colab platform and reviews the math and programming skills needed to complete the lab activities. These lab activities help students build a qualitative, quantitative, and practical understanding of the FT.

关键词： Upper-Division Undergraduate Graduate AnalyticalChemistry Interdisciplinary/Multidisciplinary Physical Chemistry computer-based learning Hands-Onlearning Manipulative Inquiry-based/Discoverylearning Multimedia-based learning ComputationalChemistry NMR Spectroscopy Spectroscopy Mathematics/Symbolic Mathematics IR Spectroscopy Fourier Transform Techniques

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A Review of Undergraduate Chemistry Teaching in Higher Education during 2019-2023

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JOURNAL OF CHEMICAL EDUCATION 2025年第5期102卷 1960-1971页

作者： Loughlin, Wendy A. Cresswell, Sarah L. Griffith Univ Sch Environm & Sci Nathan Qld 4111 Australia

This review examines the evolution of tertiary undergraduate chemistry teaching from 2019 to 2023, including in response to the global pandemic's impact on teaching and learning methods and whether those adaptations have persisted. The authors assessed the current educational landscape against standards set by leading accreditation bodies, the American Chemical Society, the Royal Society of Chemistry, and the Royal Australian Chemical Institute. A systematic research method allowed comprehensive coverage of peer reviewed literature using two databases: Web of Science and SciFinder. A total of 511 papers were included in this review, and 245 highly cited articles were classified into five themes: students as learners, curriculum, instructional material, educational innovation, and context. Using these themes, it was possible to find the major implications of research in tertiary chemistry teaching within the literature for the five-year period. Key findings show that experiential learning through in-person laboratory activities is affirmed. Virtual resources developed during the pandemic, however, were mostly moved post pandemic to prelaboratory or complementary activities. Integration of innovative technologies and games into teaching can improve student engagement and learning, but also presents opportunities, such as generative artificial intelligence for the development of student critical thinking skills and communication skills. Students valued learning with authentic examples or big-picture contexts, like climate change or systems thinking. An emergent theme was improvements in inclusive chemistry education. This embracing of technology alongside traditional methods, and the rise of interdisciplinary approaches and inclusivity, equips graduates with the skills necessary for successful careers in chemistry.

关键词： First-Year Undergraduate/General Upper Division Undergraduate Analytical Chemistry Chemical Education Research Environmental Chemistry Inorganic Chemistry Interdisciplinary/Multidisciplinary Laboratory Instruction Organic Chemistry Physical Chemistry PolymerChemistry Safety/Hazards Communication/Writing computer-based learning Hands-On learning/Manipulatives Humor/Puzzles/Games Inquiry-based/Discovery Internet/Web-based learning Multimedia Testing/Assessment

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Artificial Intelligence in Chemistry Research-Implications for Teaching and learning

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JOURNAL OF CHEMICAL EDUCATION 2025年第4期102卷 1445-1456页

作者： Berber, Sandra Brueckner, Mathea Maurer, Nikolai Huwer, Johannes Univ Konstanz Chair Sci Educ D-78464 Constance Germany Thurgau Univ Educ Chair Sci Educ CH-8280 Kreuzlingen Switzerland

Artificial intelligence (AI) has become an important tool in modern scientific research, particularly in chemistry and related disciplines. Despite its growing relevance, the discussion of AI as a tool in research in (secondary) chemistry education remains limited. To address this gap, a review of AI applications in chemical and chemistry-related research was first carried out. According to this, AI is being used most frequently in the fields of pharmacology and biochemistry and is mainly used to make predictions and design molecules. based on this review a workshop for pre- and in-service chemistry teachers was conducted to provide an initial overview of AI applications in scientific research. The workshop introduced key areas such as retrosynthesis, protein structure prediction, image processing, and autonomous laboratories, fostering awareness of AI's role in scientific innovation. Participating secondary education science teachers reported an increased familiarity with AI applications and expressed intentions to incorporate these topics into their teaching. The findings highlight the importance of targeted teacher training programs to strengthen Technological Content Knowledge (TCK) in this emerging field. In addition, insights were gained into how such teacher training could be structured in the future to enable teachers to discuss "AI in science" in chemistry lessons. This research emphasizes the need to empower educators to bridge the gap between scientific advancements and chemistry education, preparing students for new career opportunities in AI-driven sciences. Although this work provides initial indications of possible approaches for the integration of AI applications in chemistry teacher education and chemistry lessons, further research is still needed in this area.

关键词： General Public Multidisciplinary Outreach computer-based learning Applicationsof Chemistry Computational Chemistry

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Practical Guides to Foot-of-the-Wave Analysis (FOWA) and Catalytic Tafel Plots Through Interactive Web Interface

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JOURNAL OF CHEMICAL EDUCATION 2024年第1期102卷 415-423页

作者： Sinha, Soumalya Chaturvedi, Ashwin Devi, Nilakshi Tiwari, Pramod Jiang, Jianbing Univ Cincinnati Dept Chem Cincinnati OH 45221 USA

Analysis of cyclic voltammetry data has become essential to gain kinetic insights into electrocatalytic reactions, particularly in the field of small molecule activation. In such studies, the shapes of redox waves of the cyclic voltammograms are informative to distinguish between the catalytic and noncatalytic reactions. Kinetic parameters such as turnover frequencies (TOFs), rate constants, etc. can be extracted from the catalytic current-potential profiles. "Foot-of-the-wave" analysis (FOWA) is one such analysis, proposed by Saveant and Costentin, that provides kinetic information on electrocatalytic reactions. Although FOWA has been explained by many others, performing such analysis in practice, especially for new learners, is often intimidating. We present our recently developed web interface that provides a more flexible, reliable, and user-friendly platform for performing FOWA. We also provide step-by-step guidelines and training modules for studying FOWA that could help learners find the rate constant of the electrocatalytic reaction. Furthermore, our web design also provides opportunities to construct comparative catalytic Tafel plots, which are typically used to compare the TOF-overpotential relationship among the catalysts. We have also put efforts into building a database of the kinetic information for reported molecular electrocatalysts;primarily for the electrochemical carbon dioxide reduction reaction and hydrogen evolution reaction. The database can be further extended to other disciplines in electrocatalysis in the future. Overall, we believe that this web platform would benefit the global electrochemistry community, especially aspiring FOWA learners.

关键词： Upper-Division Undergraduate Graduate Education/Research Analytical Chemistry Inorganic Chemistry computer-based learning Distance learning/Self Instruction Internet/Web-based learning Electrochemistry and Foot-of-the-wave analysis

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Graphene Aerogel in the Classroom: A Tiered Approach to learning and Analysis Using Scanning Electron Microscopy

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JOURNAL OF CHEMICAL EDUCATION 2024年第10期101卷 4502-4509页

作者： Donatto, TaNia Duran, Daniella Carbone, Abigail Senesky, Debbie G. Stanford Univ Dept Mat Sci & Engn Stanford CA 94305 USA Stanford Univ Nanostanford Stanford CA 94305 USA Stanford Univ Dept Aeronaut & Astronaut Stanford CA 94305 USA Stanford Univ Dept Elect Engn Stanford CA 94305 USA

Graphene aerogel (GA) is an ultralightweight material that has garnered much attention within recent decades due to its unique properties and wide-ranging applications from environmental protection to electronic devices. However, it is not well-known outside of those who study it. A common tool for characterizing the microstructure of GA and materials generally on the micrometer and nanometer scales is scanning electron microscopy (SEM), a tool educators can access via the Remotely Accessible Instruments for Nanotechnology (RAIN) and Hitachi programs. Partnered with this technique, the novel attributes of GA make it a good candidate for introducing nanoscience, as well as engineering concepts and analysis, into the classroom across a variety of age groups prior to advanced postsecondary education. This activity outlines a framework for a tiered approach to learning, allowing educators to build off each tier to build understanding, incorporate new concepts into current lessons, and tailor content to the students' resource capacity and background knowledge. Multiple modes of learning are outlined across three tiers, where instructors are encouraged to pick and choose what suits their learning environments the best. To demonstrate this, two cohorts of students, from local community colleges and a local elementary school, participated in a subset of the activities as a part of Stanford University's nano@stanford outreach events. Both groups thoroughly engaged with the activity and, through surveys, indicated an overall trend that their interest and understanding of nanoscience and nanotechnology increased.

关键词： General Public Elementary/Middle School Science High School/Introductory Chemistry Undergraduate Curriculum computer-based learning Hands-Onlearning/Manipulatives Scanning Electron Microscopy Materials Science Graphene Aerogel Shared Facilities Cleanroom Characterizationin Your State

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Space Race Game: A Web-based Board Game for Aiding Students in Reviewing Thermochemistry, Chemical Equilibrium, and Chemical Kinetics

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JOURNAL OF CHEMICAL EDUCATION 2024年第5期101卷 1875-1882页

作者： da Silva, Jose Nunes, Jr. Ribeiro, Maria Elenir Nobre Pinho Melo Leite Junior, Antonio Jose de Oliveira Alexandre, Maria Clara Alexandre, Francisco Serra Oliveira Monteiro, Andre Jalles Univ Fed Ceara Dept Quim Organ & Inorgan BR-60451970 Fortaleza Ceara Brazil Inst Fed Educ Ciencia & Tecnol Ceara BR-60040215 Fortaleza Ceara Brazil

This work provides information about the design, implementation, and assessment of the instructional role of a bilingual (English and Portuguese) web-based board game designed to assist Brazilian Mechanical Engineering undergraduate students in reviewing the content related to thermodynamics, chemical equilibrium, and chemical kinetics. The game can be an alternative instrument to traditional problem-solving classes. Sixty-four mechanical engineering undergraduate students played the game using the Portuguese version and evaluated it positively. Also, learning assessments revealed that the game effectively promotes learning like conventional problem-solving classes.

关键词： First-Year Undergraduate/General Physical Chemistry computer-based learning Humor/Puzzles/Games Thermodynamics Chemical Kinetics Chemical Equilibrium

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***: Exploring the Most Common Mistakes in NMR Assignments

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JOURNAL OF CHEMICAL EDUCATION 2024年第6期101卷 2561-2569页

作者： Osifova, Zuzana Socha, Ondrej Dracinsky, Martin Inst Organ Chem & Biochem Czech Acad Sci Prague 16000 Czech Republic Charles Univ Prague Fac Sci Dept Organ Chem Prague 12800 Czech Republic

NMR spectroscopy is the most powerful tool for determining the structures of chemicals. It is applied in a broad range of scientific disciplines, including physics, structural biology, material science, medicine, and chemistry. Interpreting NMR spectra is part of the core skill set mainly of organic chemists. In 2022 we introduced the educative website *** presenting 200 spectral tasks of various difficulties. The website collected more than 428,000 submitted solutions over 20 months and thus provides the largest data set of responses to NMR assignments. By analyzing the structures submitted by users of the website, we identified patterns of the most common mistakes, which might be useful in devising new teaching strategies. Here, we present three case studies of the most common sources of spectral misinterpretation-recognition of the structures of isomeric esters, determination of substitution positions in disubstituted benzenes, and recognition of intramolecular hydrogen bonding in H-1 spectra-based on more than 28,000 answers collected at *** and recommend how to amend the frontal teaching about these problems.

关键词： Second-Year Undergraduate Organic Chemistry computer-based learning Distance learning/Self Instruction NMR Spectroscopy

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Transforming Pixels into Spectra: The Educational Journey of Recycling an Old Optical System

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JOURNAL OF CHEMICAL EDUCATION 2024年第1期102卷 270-280页

作者： de Carvalho, Maiara Soares Bottini, Rubia Faria, Luiz Marcos de Lira Fed Univ Technol Parana UTFPR Dept Chem & Biol DAQBI CT BR-81280340 Curitiba PR Brazil

The academic community increasingly embraces the possibilities offered by the Maker movement, with a notable rise in the creation of homemade instruments, particularly in the field of spectroscopy. These instruments are being leveraged to enhance engagement in classes and educational projects. Most of these homemade instruments designed for educational purposes rely on simplified 3D-printed components and/or adapted materials, such as compact discs used as diffraction gratings. This article proposes yet another solution by recycling an optical system from an old liquid chromatograph decommissioned due to obsolete communication protocols. The entire instrument's optical system is used, and the original photodiode array (PDA) was replaced by a modern PDA that could be easily controlled by Arduino and a user interface developed for this intent. A flowchart illustrating the interface operations related to absorbance calculations is presented, followed by a discussion on how the shape of the acquired spectra may be influenced by positioning of the sensor. The raw data obtained in this work can also be utilized to teach concepts related to dark current, baseline correction, instrument calibration, and absorbance. The visible spectra of several substances from the resultant instrument are presented and compared with those of a commercial benchtop spectrophotometer. The approach described here can inspire the recovery and recycling of other outdated instruments, providing opportunities to explore and teach both the physical and computational aspects of chemical instrumentation.

关键词： Second-Year Undergraduate Interdisciplinary/Multidisciplinary Analytical Chemistry computer-based learning Hands-On learning/Manipulatives Calibration Spectroscopy Instrumental Methods

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