Cation recognition controlled by protonation or chemical reduction: a computational study

Orenha, Renato Pereira; Borges, Alexandre; de Oliveira Andrade, Ana Lívia; Ferreira, Sergio Eduardo; Furtado, Saulo Samuel Pereira; Glitz, Vinícius Acir; Caramori, Giovanni Finoto; Parreira, Renato Luis Tame

doi:10.1039/d3cp01175e

Cited by 1 publication

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“…[38] We have also investigated how the substitution of hydrogen atoms with electron-donating or electron-withdrawing groups influences cation recognition through protonation or chemical reduction by carboxylic acid and ferrocene-functionalized crown ethers. [39] The research reveals that smaller cations, such as Li + , Na + , and K + , are preferentially recognized due to a more favourable electrostatic and orbital interactions. The results obtained by energy decomposition analysis are supported by Natural Population Analysis (NPA) and Voronoi Deformation Density (VDD).…”

Section: Noncovalent Interactions In Supramolecular Systemsmentioning

confidence: 99%

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Colaço,

Glitz,

Jacobs

et al. 2024

Eur J Org Chem

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This review aims to highlight the role that computational chemistry has played in advancing the supramolecular chemistry field. We demonstrated recent uses of computational methodologies to elucidate noncovalent interactions in various processes occurring in supramolecular systems. We also emphasized the contributions of these techniques to studying reactions within confined space, showing how computational methodologies help clarify the effects of reactivity and conformational locking. Furthermore, we underscore the utilization of Molecular Dynamics (MD) in elucidating dynamical processes, understanding temperature and pressure effects, and exploring conformational space within supramolecular chemistry. Finally, we highlight the impact that the age of machine learning has on computational chemistry, showing how these universal approximators can enhance existing methods, predict properties, and efficiently explore the chemical space encompassed by these complex systems.

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Section: Noncovalent Interactions In Supramolecular Systemsmentioning

confidence: 99%

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Colaço,

Glitz,

Jacobs

et al. 2024

Eur J Org Chem

Self Cite

View full text Add to dashboard Cite

show abstract

Cation recognition controlled by protonation or chemical reduction: a computational study

Abstract: To control biochemical processes, non-covalent interactions involving cations are activated by protons or electrons. In the present study, the bonding situation between: i) carboxylic acid; or ii) ferrocene, functionalized crown...

Cited by 1 publication

References 49 publications

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

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