LInk organic, inorganic, & physical chemistry
~ from molecular interactions to chemical reactions ~
Contents
This website is a teaching material for computational chemistry education implemented at the Faculty of Science and Engineering, Chuo University and the Faculty of Science, Rikkyo University. The teaching material is being made widely available in conjunction with a report in The journal of Chemical Education (https://doi.org/10.1021/acs.jchemed.2c00837) related to its development. The authors hope that it will be widely used as a teaching material for computational chemistry and chemistry in the world.
Contact: Prof. Hirotoshi MORI
(Theoretical Chemistry Laboratory at Chuo University, Tokyo, Japan)
Chemistry studies the chemical structures, properties, and reactions of all substances. With the advancements in computer technology, it has become possible to explain and predict chemical behavior using quantum chemical calculations in various fields, including organic, inorganic, and physical chemistry. The properties of matter are governed by the physical nature of its constituent molecules (e.g., atomic species, bonding modes, and electronic states). Quantum chemical calculations can be used to quantify intermolecular interaction components and chemical reactions. In recent years, data-driven research has also been conducted to predict the properties of macroscopic aggregate systems from microscopic molecular data. Inspired by the motivation to build a sustainable society (e.g., development of new materials for carbon-neutral processes, early diagnosis and treatment of diseases to improve human health and longevity, and the effective use of resources to improve productivity), several successful experimental studies based on simulation results have been reported. There is no doubt that experiments backed by simulations will become the standard for future chemical research.
This web-site is a student laboratory course materials in computational chemistry for undergraduates studying chemistry and related fields based on state-of-the-art chemical research. In the classroom, students mainly learn about simple systems, but on a practical research level, the main areas of interest involve complex molecular interactions and chemical reactions. Many students face difficulties immediately after being introduced to a laboratory. Therefore, the computational chemistry laboratory materials proposed in this study comprehensively cover topics from weak intermolecular interaction to chemical reactions (i.e., where the intermolecular interaction distance is short and the electron transfer is sufficiently large) so that students can seamlessly transition from lecture-level chemistry including organic, inorganic, and physical chemistry, to laboratory-level chemistry before being assigned to a laboratory.
The teaching materials have been implemented at Chuo University and Rikkyo University, Tokyo, Japan, since 2019.