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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 möglich sobald Postprint bei der ZB eingereicht worden ist.
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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Publikationstyp Artikel: Journalartikel
Dokumenttyp Review
Korrespondenzautor
Schlagwörter 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
Zeitschrift Journal of Chemical Education
Verlag American Chemical Society (ACS)
Verlagsort 1155 16th St, Nw, Washington, Dc 20036 Usa
Nichtpatentliteratur Publikationen
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Structural Biology (STB)
Förderungen Priority Research Area qLIFE under the Strategic Programme Excellence Initiative at Jagiellonian University
Uniwersytet Jagiellonski w Krakowie