Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide 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.
Source: Journal of Chemical Education
Institutions: Helmholtz Munich, Jagiellonian University
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
Award: G8713533625
OpenAlex ID: W4409511707