Q-Chem Webinar 78: Broken Bond Orbitals (BBOs)

Q-Chem is pleased to announce that our most recent webinar is now available for viewing! This webinar, which focused on the nature of the molecular bond and the new Broken Bond Orbital (BBO) implementation in Q-Chem, was presented by Alistair Sterling (UT Dallas). The webinar recording is available for viewing here.

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, Alistair discusses 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. He introduces 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, he shows 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.

You can click here to read the recent publication about the BBO method.