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Cardoso Micu Menezes, F.M. ; Slugocka, E.* ; Więckowska, A.*

Hückel beyond quantum.

J. Chem. Educ., DOI: 10.1021/acs.jchemed.4c01495 (2025)
DOI
Open Access Green as soon as Postprint is submitted to ZB.
Hückel 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: π-populations, π-molecular orbitals (MOs), MO diagrams, and total π-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.
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Publication type Article: Journal article
Document type Review
Corresponding Author
Keywords Computational Chemistry ; Computer-based Learning ; Graduate Education ; Interdisciplinary ; Molecular Orbital Theory ; Organic Chemistry ; Physical Chemistry ; Upper-division Undergraduate ; Web-based Learning
ISSN (print) / ISBN 0021-9584
e-ISSN 1938-1328
Journal Journal of Chemical Education
Publisher American Chemical Society (ACS)
Publishing Place 1155 16th St, Nw, Washington, Dc 20036 Usa
Non-patent literature Publications
Reviewing status Peer reviewed
Institute(s) Institute of Structural Biology (STB)
Grants Priority Research Area qLIFE under the Strategic Programme Excellence Initiative at Jagiellonian University
Uniwersytet Jagiellonski w Krakowie