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

January 29th, 2025

Alistair Sterling

Q-Chem is pleased to announce that our next webinar, which will focus on the new Broken Bond Orbital (BBO) method, will be presented by Alistair Sterling on February 13, 2025 at 11AM Pacific time. You can click here to read the recent publication about the BBO method.

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 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. He 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, he 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.

Click here to sign up for the webinar.