Q Chem Webinar 78: Probing Chemical Bonds With Broken Bond Orbitals скачать в хорошем качестве

Q Chem Webinar 78: Probing Chemical Bonds With Broken Bond Orbitals

This webinar was presented on February 14, 2025 by Alistair Sterling (UT Dallas). Please post any questions related to this webinar here: https://talk.q-chem.com/t/webinar-78-... Abstract: The chemical bond is the cornerstone of chemistry, providing a conceptual framework to understand and predict the behavior of molecules in complex systems. However, the fundamental origin of chemical bonding remains elusive, and has been the subject of fierce debate over the past century. In this webinar, I will discuss the current state of the field of chemical bonding analysis, focusing on the role of energy decomposition analysis (EDA) to dissect relationships between interatomic interactions and bond-forming mechanisms. I will introduce Broken Bond Orbitals (BBOs) as an EDA framework implemented in Q-Chem to study the key mechanisms at play during bond formation. Through analysis of a series of archetypal bonds, I will show that we can predict the exquisite balance of delocalizing and localizing effects that accompany bond formation using only atomic electron configurations, nodal structure and electronegativities. The utility of this unified bonding theory is demonstrated by its application to explain observed trends in bond strengths throughout the periodic table, including main group and transition metal elements. Biosketch: Alistair is an Assistant Professor at The University of Texas at Dallas. He received his MChem (2017) and DPhil (2021) from the University of Oxford as an Oxford-Radcliffe scholar, where he worked with Profs. Fernanda Duarte and Ed Anderson to understand the relationships between electron delocalization, bonding in small rings, and strain release reactivity. He received the EPSRC Doctoral Prize Fellowship for this work in 2021, then in 2022 took up a postdoctoral research position at the Lawrence Berkeley National Lab / UC Berkeley with Prof. Martin Head-Gordon. There, he explored relationships between energy decomposition analysis and physical organic chemistry, developing new approaches to understand the chemical bond, while also working with Prof. John Hartwig to study metal-catalyzed C–H functionalization reactions. Alistair enjoys collaborating across fields, where he has deployed computational and physical organic chemistry techniques to tackle diverse problems in organic chemistry and chemical biology. His research group focuses on uncovering relationships between interatomic interactions and chemical reactivity, with applications in catalyst design, polymer upcycling, and synthetic reaction development.