Abstract

Aromaticity has been recognized for over a century and is often associated with influencing molecular stability. Despite extensive discussions in numerous studies and scientific debates, it remains poorly defined. Additionally, there is limited research connecting this phenomenon to thermodynamics and kinetics in chemical reactions, particularly in the field of chemical catalysis. This seminar aims to explore changes in aromaticity and the energy pathways of selected organometallic catalysts. I will highlight representative ligand systems and compare the catalytic platforms of Shvo, Ziegler-Natta, Milstein, and Huang, providing conceptual insights. The analysis of organometallic catalysis will focus on three types of reactivity: metal-centered reactivity (MCR), ligand-centered reactivity (LCR), and metal–ligand cooperative reactivity (MLCR), while examining their potential influence on aromaticity. I will demonstrate that aromatization can serve as an additional factor influencing the driving force of reactions, thereby offering a new tool for catalysis design.

Keywords: Homogeneous catalysis, Aromaticity, Metal Ligand Cooperative Reactivity.

Relevant references:

• Chem. Comm. 57, 3070-3082, 2021
• J. Am. Chem. Soc. 139, 13442-13449, 2017
• ACS Catal. 9, 1619-1629, 2019

Théo P. Gonçalves is a Research Scientist in the Physical Science and Engineering Division at KAUST, where he specializes in the physical chemistry of chemical reactions. He employs a range of computational methods to understand chemical mechanisms and its role in experimental findings. His field of interest includes physical chemistry, catalysis, organic and organometallic chemistry, and computational and theoretical chemistry. Théo utilizes density functional theory, ab-initio, semi-empirical techniques, and molecular mechanics in his research. His applications encompass total synthesis, homogeneous and heterogeneous catalysis, as well as biological processes.

He obtained a BSc degree in physical chemistry in 2009, Recife, Brazil. Then he moved to the University of Southampton in the United Kingdom, where he completed a Master's degree focusing on the total synthesis of natural products in 2010. He later earned his Ph.D. in physical organic chemistry, applying computational methods to study the rearrangements of cyclobutenone and related chemical reactions in 2014. During his time in UK he received extensive training from the National Service for Computational Chemistry (NSCCS) at Imperial College London.

Currently, Théo is investigating the mechanistic aspects of chemical reactions in PN³P pincer metal complexes. Recently, together with Prof. Andy (Kuo-Wei Huang), he has been exploring the role of aromaticity in conceptual chemical design.