The fellowship of the Grignard: 21th century computational tools for hundred years-old chemistry DOI Creative Commons
Michele Cascella, Sigbjørn Løland Bore, Odile Eisenstein

et al.

Chemical Science, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

This perspective begins with the discovery of Grignard reaction by a graduate student in last years 19th century, followed describing why it has remained largely unexplained for more than century. From summary what been achieved, focusing on computational aspects, is now clear that further studies chemistry any chemical species highly sensitive to solvents, such as Group I and II elements, require holistic approach includes solute solvent together. Ab initio molecular dynamics, which meets these requirements, produced some results but hit hard limits due its relatively high costs. In days, becoming data-driven methods, including machine learning potentials simulations driven quantitative on-the-fly calculation relevant observables, have potential better completely explore very large space associated presence number solution. These methodologies chance give keys enter challenging still poorly explored world whose behaviour reactivity are strongly influenced experimental conditions.

Language: Английский

Influence of the Nature of Group 15 Element on [AuI]–C≡E/Azide 1,3-Dipolar Cycloaddition Reaction DOI
Daniel González‐Pinardo, Israel Fernández

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 11, 2025

The impact of the nature Group 15 element on both bonding situation and reactivity gold(I)-C ≡ E (E = N to Bi) complexes has been studied quantum chemically within density theory functional framework. For this purpose, 1,3-dipolar cycloaddition reaction involving tBuN3 as dipole selected its main features, including regioselectivity transformation in-plane aromaticity corresponding transition structures, have investigated. It is found that increased one moves down (N ≪ P < As Sb Bi). This trend rationalized by using combined activation strain model energy decomposition analysis methods, which indicate process mainly dominated required reactants reach state geometries.

Language: Английский

Citations

0
The fellowship of the Grignard: 21th century computational tools for hundred years-old chemistry DOI Creative Commons
Michele Cascella, Sigbjørn Løland Bore, Odile Eisenstein

et al.

Chemical Science, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

This perspective begins with the discovery of Grignard reaction by a graduate student in last years 19th century, followed describing why it has remained largely unexplained for more than century. From summary what been achieved, focusing on computational aspects, is now clear that further studies chemistry any chemical species highly sensitive to solvents, such as Group I and II elements, require holistic approach includes solute solvent together. Ab initio molecular dynamics, which meets these requirements, produced some results but hit hard limits due its relatively high costs. In days, becoming data-driven methods, including machine learning potentials simulations driven quantitative on-the-fly calculation relevant observables, have potential better completely explore very large space associated presence number solution. These methodologies chance give keys enter challenging still poorly explored world whose behaviour reactivity are strongly influenced experimental conditions.

Language: Английский

Citations

0