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Updated: Jan 26, 2026

Energy Dispersive X-ray Tomography for 3D Elemental Mapping of Individual Nanoparticles
Published on: July 5, 2016
London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition
Qing Lu1, Frank Neese, Giovanni Bistoni
1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany. giovanni.bistoni@kofo.mpg.de.
Abstract:
Local energy decomposition (LED) analysis decomposes the interaction energy between two fragments calculated at the domain-based local pair natural orbital CCSD(T) (DLPNO-CCSD(T)) level of theory into a number of chemically meaningful contributions. Herein, this scheme is applied to the interaction between the transition metal (TM) and the alkane in σ-complexes. It is demonstrated that the often-neglected London dispersion (LD) energy is a fundamental component of the TM-alkane interaction for a wide range of experimentally characterized σ-complexes. LD effects determine the structure and the thermodynamic stability of σ-complexes and influence the selectivity of CH activation reactions. The magnitude of the LD energy can be modulated by increasing the size of the alkane and of the ancillary ligands on the TM. These results provide further evidence on the fundamental role that London dispersion plays in organometallic chemistry.
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