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

Hückel beyond quantum.

J. Chem. Educ. 102, 2144–2150 (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
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
Quellenangaben Volume: 102, Issue: 5, Pages: 2144–2150 Article Number: , Supplement: ,
Publisher American Chemical Society (ACS)
Publishing Place 1155 16th St, Nw, Washington, Dc 20036 Usa
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