02130nam a22002057a 4500 20240530121231.0 240530b |||||||| |||| 00| 0 eng d 0021-9584 Kiran, Maram The Quantum Mechanical Particle-in-a-Box Experiment –A Revisit Using NMR Spectroscopy (Journal Article) Washington DC :American Chemical Society ,2023 4543–4548p. Journal of Chemical Education Volume 100, 2023 - Issue 11, November 2023 ***______{For Hard Copy, Please visit Library.}________*** Abstract: 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 (λmax) 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 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. Upper-Division Undergraduate| Physical Chemistry| Computer-Based Learning| Remote Learning | Particle-in-a-Box| Quantum Mechanics| NMR Spectroscopy Krishnan, V. V. https://doi.org/10.1021/acs.jchemed.3c00588 PER 0 0 0 0 RIEBPL RIEBPL 2024-05-30 0 2024-05-30 12:12:43 2024-05-30 PER 45976 45975