The Quantum Mechanical Particle-in-a-Box Experiment (Record no. 45976)
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| 000 -LEADER | |
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| fixed length control field | 02130nam a22002057a 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20240530121231.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 240530b |||||||| |||| 00| 0 eng d |
| 022 ## - INTERNATIONAL STANDARD SERIAL NUMBER | |
| ISSN | 0021-9584 |
| 100 ## - MAIN ENTRY--AUTHOR NAME | |
| Personal name | Kiran, Maram |
| 245 ## - TITLE STATEMENT | |
| Title | The Quantum Mechanical Particle-in-a-Box Experiment |
| Remainder of title | –A Revisit Using NMR Spectroscopy (Journal Article) |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Place of publication | Washington DC |
| Name of publisher | :American Chemical Society |
| Year of publication | ,2023 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Number of Pages | 4543–4548p. |
| 440 ## - SERIES STATEMENT/ADDED ENTRY--TITLE | |
| Title | Journal of Chemical Education |
| Volume number/sequential designation | Volume 100, 2023 - Issue 11, November 2023 |
| 505 ## - FORMATTED CONTENTS NOTE | |
| Formatted contents note | ***______{For Hard Copy, Please visit Library.}________***<br/><br/> |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | 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. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Upper-Division Undergraduate| Physical Chemistry| Computer-Based Learning| Remote Learning | Particle-in-a-Box| Quantum Mechanics| NMR Spectroscopy |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Krishnan, V. V. |
| 856 ## - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | https://doi.org/10.1021/acs.jchemed.3c00588 |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | Periodicals |
| Lost status | Damaged status | Home library | Current library | Date acquired | Koha item type |
|---|---|---|---|---|---|
| RIE BPL Library | RIE BPL Library | 30.05.2024 | Periodicals |