This chapter explores contemporary applications of quantum chemical topology, a theoretical framework that enables the real-space analysis of electronic structures from a chemically meaningful perspective. Among the partitioning methods discussed, the quantum theory of atoms in molecules (QTAIM) defines atomic basins based on electron density gradients, while the electron localization function (ELF) identifies Lewis entities such as atomic cores, bonds, and lone pairs. In addition, the QTAIM-ELF intersection (QEI) is introduced, which further refines these partitions by attributing Lewis entities to atomic contributions, providing a highly detailed view of molecular systems. These partitions are integrated with two key interpretative frameworks: electron distribution functions (EDFs) and the interacting quantum atoms (IQA) energy decomposition scheme. EDFs offer a statistical perspective on chemical bonding by quantifying the probability of electron distributions within predefined real-space regions (derived from QTAIM, ELF, or QEI). Meanwhile, IQA decomposes molecular energy into contributions from individual atomic regions and their interactions, though in this chapter, it is applied exclusively with QTAIM. Finally, we demonstrate the utility of these tools through applications to chemically relevant systems, including pyramidanes, halogen bonds, and the analysis of bond polarity and electron distribution in various molecules.

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A Survey of Contemporary Applications of Quantum Chemical Topology

  • Daniel Barrena-Espés,
  • Fernando Jiménez-Grávalos,
  • Julen Munárriz,
  • Ángel Martín Pendás

摘要

This chapter explores contemporary applications of quantum chemical topology, a theoretical framework that enables the real-space analysis of electronic structures from a chemically meaningful perspective. Among the partitioning methods discussed, the quantum theory of atoms in molecules (QTAIM) defines atomic basins based on electron density gradients, while the electron localization function (ELF) identifies Lewis entities such as atomic cores, bonds, and lone pairs. In addition, the QTAIM-ELF intersection (QEI) is introduced, which further refines these partitions by attributing Lewis entities to atomic contributions, providing a highly detailed view of molecular systems. These partitions are integrated with two key interpretative frameworks: electron distribution functions (EDFs) and the interacting quantum atoms (IQA) energy decomposition scheme. EDFs offer a statistical perspective on chemical bonding by quantifying the probability of electron distributions within predefined real-space regions (derived from QTAIM, ELF, or QEI). Meanwhile, IQA decomposes molecular energy into contributions from individual atomic regions and their interactions, though in this chapter, it is applied exclusively with QTAIM. Finally, we demonstrate the utility of these tools through applications to chemically relevant systems, including pyramidanes, halogen bonds, and the analysis of bond polarity and electron distribution in various molecules.