The tau bond model of orbital overlap provides utility in describing chemical bonding
Recent computational chemistry studies demonstrate that the chemical bond overlap model and its topological descriptors provide robust utility for analyzing orbital interactions, bond dynamics, and electronic effects in molecular systems.
Papers 4, 5, and 7 explicitly utilize and evaluate the chemical bond overlap model and its topological (OP/TOP) descriptors, showing its utility in describing various aspects of chemical bonding such as hydrogen bonds, trans effects, and bond dissociation profiles. There are no refuting papers.
Carlos V. Santos-Jr, G. M. B. Da Silva, Roberta P. Dias, R. Moura, J. C. da Silva. Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives. 2024. https://doi.org/10.1002/adts.202301148
The study applies the chemical bond overlap model to interpret ligand exchange mechanisms and trans effects in platinum complexes.
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Carlos Denner dos Santos Júnior, E. Kraka, R. T. Moura. Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions. 2024. https://doi.org/10.1002/jcc.27534
The research extends overlap density and topological descriptors to multiconfigurational wavefunctions, showing their utility in analyzing chemical bond dynamics.
Rodolfo A Santos, Carlos V Santos-, Eduardo C. Aguiar, A. C. Carneiro Neto, R. T. Moura. Orbital Interactions in Hydrogen Bonds: A Perspective From the Chemical Bond Overlap Model. 2025. https://doi.org/10.1002/jcc.70166
The work demonstrates that the chemical bond overlap model effectively captures orbital overlap contributions and electronic perturbations in hydrogen bonds.
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