A data-driven exploration of the complexity of the phosphorus-centered pnictogen bonds

Liu, Fang; Wang, Haiyan; Du, Likai

doi:10.1080/00268976.2024.2359013

Cited by 1 publication

(1 citation statement)

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“…Here, we only provide a brief conclusion on how to obtain the initial dataset [85,86]. The 12 halogen-containing molecules (R-X) were studied in this work, where R varies from simple hydrogen (H) or fluorine (F) to more complex groups like CH 3 or CF 3 , and X represents halogens such as Cl, Br, and I.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

Unveiling the energetic complexity of noncovalent interactions in halogenated dimers

Liu,

2024

Int J of Quantum Chemistry

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The understanding of noncovalent interactions is crucial in explaining critical phenomena such as self‐assembly, chemical reactivity, and crystallization. This work examines the energetic diversity of conformations and local minima for several halogenated dimers, represented as R‐X (R = H, F, CH3, CF3; X = Cl, Br, I). Thousands of configurations are randomly generated and refined through geometric optimizations to yield a diverse set of molecular conformers. Frequency calculations were performed for all optimized conformers to confirm that they are local minima. The noncovalent interactions in optimized dimers of halogen‐containing molecules were analyzed with atom in molecules (AIM) method and symmetry‐adapted perturbation theory (SAPT). Additionally, a protocol for generating machine learning models to recover accurate predictions of the physically meaningful SAPT energy components with minor computational cost is presented. These results deepen our understanding of the intricate energy balance and dedicated equilibrium of different noncovalent interactions in halogenated dimers.

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Section: Methods and Computational Detailsmentioning

confidence: 99%

Unveiling the energetic complexity of noncovalent interactions in halogenated dimers

Liu,

2024

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

A data-driven exploration of the complexity of the phosphorus-centered pnictogen bonds

Cited by 1 publication

References 112 publications

Unveiling the energetic complexity of noncovalent interactions in halogenated dimers

Unveiling the energetic complexity of noncovalent interactions in halogenated dimers

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