Understanding Organic Chemistry with Computational Chemistry
This lecture is part of the OeAD-funded ASEA-UNINET project “CORE: Computational Organic Research Education.” The project connects the Technical University of Vienna (TU Wien) and the University of Malaya in an effort to modernize chemistry education through the integration of computational and theoretical approaches.
The lecture introduces students to the fundamental ideas of computational organic chemistry — how computers can be used to understand molecular structures, reaction mechanisms, and chemical reactivity. Instead of experimental work or interactive programming, the focus lies on developing an appreciation for how theoretical models and quantum chemical calculations can explain and predict the behavior of organic molecules.
What is this lecture about?
This lecture introduces three key concepts in modern computational chemistry: molecular orbitals, energy decomposition analysis (EDA), and conformational sampling. Students learn how orbitals describe electronic structure and reactivity, how EDA dissects interactions into physically meaningful components, and how conformational sampling explores the flexibility of molecules. Real examples from organic and bioorthogonal chemistry highlight how these approaches help connect structure, energy, and chemical behavior.
Learning Goals
- Understand how molecular orbitals describe bonding, reactivity, and electronic interactions.
- Learn the basic ideas behind Energy Decomposition Analysis (EDA) and its role in interpreting chemical interactions.
- Recognize the importance of conformational sampling and how it affects stability and molecular properties.
- Appreciate how computational tools connect electronic structure to observable reactivity and molecular behavior.
- See how these three perspectives together provide a framework for understanding and predicting chemical phenomena.
Materials
