From delocalized orbitals to Lewis structures: Trade-offs in the imperfect art of chemical bonding analysis

Abstract

Orbital-based bonding analysis has become an essential component of structure and bonding studies in chemistry. However, the proliferation of bonding analysis tools has led to an overwhelming variety of results presented in many application studies, often lacking a clear framework for interpretation. In this work, we critically examine the desirable features of these analysis tools and explore the inherent limitations that prevent a single tool from satisfying all criteria. By discussing the trade-offs commonly encountered in bonding analysis, we aim to provide insights that will guide the future development and selection of more effective analysis tools.