Unraveling Atomic Contributions to the London Dispersion Energy: Insights into Molecular Recognition and Reactivity

被引：8

作者：

Baldinelli, Lorenzo ^{[1
]}

De Angelis, Filippo ^{[1
,2
,3
,4
]}

Bistoni, Giovanni ^{[1
]}

机构：

[1] Univ Perugia, Dipartimento Chim Biol & Biotecnol, I-06123 Perugia, Italy

[2] Ist CNR Sci & Tecnol Chim Giulio Natta CNR SCITEC, Computat Lab Hybrid Organ Photovolta CLHYO, I-06123 Perugia, Italy

[3] Prince Mohammad Bin Fahd Univ, Coll Engn, Dept Mech Engn, Al khobar 31952, Saudi Arabia

[4] Sungkyunkwan Univ, SKKU Inst Energy Sci & Technol SIEST, Suwon 440746, South Korea

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2024年 / 20卷 / 05期

关键词：

INTERMOLECULAR INTERACTION ENERGIES; ADAPTED PERTURBATION-THEORY; DENSITY-FUNCTIONAL THEORY; AB-INITIO; DECOMPOSITION; DESIGN;

D O I：

10.1021/acs.jctc.3c00977

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：1923 / 1931

页数：9

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