Recent Progress in Theoretical Studies and Computer Modeling of Non-Covalent Interactions

Novikov, Alexander S.

doi:10.3390/cryst13020361

Cited by 2 publications

(1 citation statement)

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“…We begin with the hydrogen bonding scheme. Numerous theoretical and experimental studies on the nature and strength of hydrogen bonds (HB) can be found in the scientific literature, − which testify to the importance of this donor–acceptor interaction scheme in any field in chemistry and in biology. Thus, efforts to better understand HB interactions remain of interest.…”

Section: Applications To the Chemical Reactivitymentioning

confidence: 99%

Exploring the Reactivity of Donor–Acceptor Systems through a Combined Conceptual and Constrained DFT Approach

Klein,

Pilmé

2024

J. Chem. Theory Comput.

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In the context of the conceptual density functional theory (cDFT) and based on the computational efficiency of the constrained DFT (CDFT), we demonstrate that chemical reactivity can be governed by the difference between the local interacting chemical potentials of the reactants (referred as E dual ), in agreement with Sanderson's equalization principle. In a proof-ofconcept study, we investigated illustrative examples involving typical non-covalent donor−acceptor systems and reactive systems are provided. For the selected systems, our approach reveals significant mimicking between E dual and the DFT-computed intermolecular interaction energy profiles. We further evaluate the influence of the Coulomb and exchange-correlation contributions in E dual . These latter results suggest that numerous potential energy surfaces of clusters can be explored using a Sanderson-like model only based on classical interactions between molecular orbitals domains. To conclude, this study achieved a deeper understanding of the principles of cDFT and assessed, in a wider context, its efficiency in predicting the chemical reactivity.

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Section: Applications To the Chemical Reactivitymentioning

confidence: 99%