Using an NMR software as an instructional tool in elucidating organic structures

Tan, Max J. H.; Boellaard, Kevin Christopher; Kader, Shaphyna Nacqiar; Fung, Fun Man

doi:10.1016/b978-0-12-822879-1.00007-x

Cited by 4 publications

(3 citation statements)

References 10 publications

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“…This is to ensure that they have a good understanding of the concepts needed to achieve the goals of the investigation. Organic chemistry students struggle to learn and interpret NMR spectra. − However, several useful tools have been introduced and addressed pedagogical approaches for improved learning of NMR. − The exercises presented aim to help students appreciate that the chemical shift in the NMR spectra is not a single fixed parameter for a local configuration (such as the parts per million (ppm) values of a methylene group). Instead, it represents the molecule as a whole due to the interconnected nature of the electrons and nuclei and the overall representation of the molecular dimensions.…”

Section: Discussionmentioning

confidence: 99%

The Quantum Mechanical Particle-in-a-Box Experiment–A Revisit Using NMR Spectroscopy

Kiran,

Krishnan

2023

J. Chem. Educ.

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The particle-in-a-box experiment is a well-known method used to teach quantum mechanics concepts in physical chemistry laboratories for undergraduates. The investigation involves measuring the wavelength at maximum absorbance (λ max ) of electronic transitions in the UV−vis spectrum and linking it to the box length. As the electronic configurations directly influence the nuclear shielding, a computational approach to estimate the nuclear magnetic resonance (NMR) chemical shifts is shown to relate to the box length. This work revisits what Flewwelling and Laidlaw suggested over 50 years ago: NMR chemical shifts can indirectly be related to the box's length via electron density calculations. For a series of molecules (polyenylic ions) of increasing carbon chain length, the activity allows the students to develop a broader understanding of how Schrodinger's equation for a particle in a box model, electron density calculations, and NMR spectroscopy are all connected at the atomic level. Additionally, the open-ended computational procedure leverages easily accessible tools to estimate NMR chemical shifts, and this approach is suitable as a viable remote learning exercise that supplements traditional UV−vis experiments.

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Section: Discussionmentioning

confidence: 99%

The Quantum Mechanical Particle-in-a-Box Experiment–A Revisit Using NMR Spectroscopy

Kiran,

Krishnan

2023

J. Chem. Educ.

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“…In this course which builds upon students’ past theoretical understanding of organic chemistry, , students reinforce their proficiency in various laboratory techniques such as purification and characterization techniques that were taught in the previous years of studies. , At the same time, they are also introduced to more advanced chemical synthesis techniques such as the asymmetrical catalysis of Jacobsen’s Ligand and Sonogashira Coupling. Typically, during the laboratory sessions, the instructor conducts a safety brief and shares general procedure guidance for the conduction of the experiment.…”

Section: Teaching Synthetic Chemistry During Covid-19mentioning

confidence: 99%

Exploring the Use of an Avatar-Based Online Platform to Facilitate Social Interaction in Laboratory Sessions

Pang,

Tang,

Han

et al. 2023

J. Chem. Educ.

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Online conferencing platforms such as Zoom and Microsoft Teams have been widely adopted as substitutes for physical classes during the COVID-19 pandemic. This dramatic change is accompanied by many challenges for educators to keep their students engaged online and promote live interactions to mimic a real classroom environment. While progress has been made in teaching theoretical concepts in the online setting, teaching laboratory skills online remains challenging. Such skills are usually taught and learned and require a high level of human interaction. Here, we share our experience in designing Gather.town as an online learning space for a laboratory course to facilitate social interactions during the COVID-19 pandemic. Gather.town is a video conferencing platform that allows educators to construct individualized 2D spaces and interact with other people through their avatars. The use of avatars is hypothesized to be the key difference that distinguishes it from traditional video conferencing platforms. Gather.town has also been explored by researchers from other fields to be able to enhance online learning through improved interaction between students but not yet in the chemistry education space. Empirical evidence shows that students agree that the designed Gather.town has increased social interaction in the time of online learning.

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“…Organic chemistry 195 students struggle to learn and interpret NMR spectra [24][25][26]. However, several useful tools have been introduced and addressed pedagogical approaches for improved learning of NMR [27][28][29][30][31][32]. The exercises presented aim to help students appreciate that chemical shift in the NMR spectra is not a single fixed parameter for a local configuration (such as the ppm values of a methylene group).…”

Section: (A) (B)mentioning

confidence: 99%

The quantum mechanical particle-in-a-box experiment- A revisit using NMR spectroscopy.

Kiran,

Krishnan

2023

Preprint

View full text Add to dashboard Cite

The particle-in-a-box experiment is a well-known method used to teach quantum mechanics concepts in physical chemistry labs for undergraduates. The investigation involves measuring the wavelength at maximum absorbance (max) of electronic transitions in the UV-vis spectrum and linking it to the box length. As the electronic configurations directly influence the nuclear shielding, a computational approach to estimate the nuclear magnetic resonance (NMR) chemical shifts is shown to relate to the box length. This article revisits what Flewwelling and Laidlaw suggested over 50 years ago: NMR chemical shifts can indirectly relate to the box's length via electron density calculations. For a series of molecules (polyenylic ions) of increasing carbon chain length, the activity allows the students to develop a broader understanding of how Schrödinger's equation for a particle in a box model, electron density calculations, and NMR spectroscopy are all connected at the atomic level. Additionally, the open-ended computational procedure leverages easily accessible tools to estimate NMR chemical shifts, and this approach is suitable as a viable remote learning exercise that supplements traditional UV-vis experiments.

show abstract

Using an NMR software as an instructional tool in elucidating organic structures

Cited by 4 publications

References 10 publications

The Quantum Mechanical Particle-in-a-Box Experiment–A Revisit Using NMR Spectroscopy

The Quantum Mechanical Particle-in-a-Box Experiment–A Revisit Using NMR Spectroscopy

Exploring the Use of an Avatar-Based Online Platform to Facilitate Social Interaction in Laboratory Sessions

The quantum mechanical particle-in-a-box experiment- A revisit using NMR spectroscopy.

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