Computational chemistry in the undergraduate inorganic curriculum-Reference-Cited by-同舟云学术

Computational chemistry in the undergraduate inorganic curriculum

Published:2023-04-17 Issue:0 Volume:0 Page:
ISSN:2365-6581
Container-title:Physical Sciences Reviews
language:en
Short-container-title:

Author:

Canal John P.¹

Affiliation:

1. Department of Chemistry , Simon Fraser University , Burnaby , BC V5A 1S6 , Canada

Abstract

Abstract The introduction of computation chemistry has increased in the undergraduate chemistry curriculum. Our method of instruction is centred on an online, self-paced approach where students interact with the material through an instructional handbook, videos, and assignments. In our inorganic undergraduate curriculum students explore computational chemistry though optimization of organometallic complexes, modelling the infrared (IR) and nuclear magnetic resonance (NMR) spectra and investigation of the shape and energy of molecular orbitals. These results are compared to experimentally determined data. The effectiveness of introducing students to computational chemistry to characterize organometallic compounds will be highlighted.

Funder

Simon Fraser University

Publisher

Walter de Gruyter GmbH

Subject

General Physics and Astronomy,General Materials Science,General Chemistry

Link

https://www.degruyter.com/document/doi/10.1515/psr-2022-0248/pdf

Reference32 articles.

1. Snyder, HD, Kucukkal, TG. Computational chemistry activities with Avogadro and ORCA. J Chem Educ 2021;98:1335–41. https://doi.org/10.1021/acs.jchemed.0c00959.

2. Fortenberry, RC, McDonald, AR, Shepherd, TD, Kennedy, M, Sherrill, CD. PSI4Education: computational chemistry labs using free software. In: Daus, K, Rigsby, R, editors. The promise of chemical education: addressing our students’ needs. Washington, DC, USA: American Chemical Society; 2015:85–98 pp.

3. Cody, JA, Wiser, DC. Laboratory sequences in computational methods for introductory chemistry. J Chem Educ 2003;80:793–5.

4. Ealy, JB. Students’ understanding is enhanced through molecular modelling. J Sci Educ Technol 2004;13:461–71. https://doi.org/10.1007/s10956-004-1467-x.

5. Feller, SE, Dallinger, RF, McKinney, PC. A program of computational chemistry exercises for the first-semester general chemistry course. J Chem Educ 2004;81:283–7. https://doi.org/10.1021/ed081p283.