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Updated: Jul 4, 2025

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Unraveling Atomic Contributions to the London Dispersion Energy: Insights into Molecular Recognition and Reactivity
Lorenzo Baldinelli1, Filippo De Angelis1,2,3,4, Giovanni Bistoni1
1Dipartmento di Chimica, Biologia e Biotecnologie, Università Degli Studi Di Perugia, Via Elce di sotto, 8, Perugia 06123, Italy.
Abstract:
We present a general framework that enables quantification with atomic resolution of the overall London dispersion energy, which can be readily integrated with currently available energy decomposition schemes. This approach can be used to determine the contribution of individual atoms and functional groups to molecular recognition, conformational preferences, molecular stability, and reactivity. Its efficacy across diverse realms of molecular chemistry and biology is demonstrated with application to molecular balances in solution, asymmetric organocatalytic transformations, and a subcomplex of the F1FO ATP synthase.
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