S28 Theoretical Coordination Chemistry

Professor Eliseo Ruiz, Universitat de Barcelona, Spain
Professor Laura Gagliardi, University of Minnesota, USA
Professor Daniel Aravena, University of Santiago de Chile, Chile
Asssociate Professor Gopalan Rajaraman, Indian Institute of Technology Bombay, India
Professor Yu Takano, Hiroshima City University, Japan
Associate Professor Yasutaka Kitagawa, Osaka University, Japan

Keywords of the session

Theoretical calculations, Electronic structure, Physical properties, Reactivity

Scope of the session

A remarkable development of recent coordination chemistry is due to the use of theoretical methods. Nowadays, the models employed in the calculations are more realistic because of recent advances in computers and methodologies allow to determine their physical properties, reactivity and so on. Many theoretical studies not only help to understand the experimental results, but also lead to modify the experiments or to propose better synthetic targets. Therefore, the concept of this session is to present the state-of-the-art of theoretical approaches in current topics of Coordination Chemistry focusing on bio-inorganic chemistry, MOFs, excited states, molecular magnetism among others.