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Author

Leandro Ayarde-Henríquez

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Oct 2026

Photoinduced C-Br bond cleavage enables difluoroketene-mediated ground-state [2 + 2] cycloaddition: a TD-DFT study.

This work presents a TD-DFT computational study of the visible-light-driven [2 + 2] cycloaddition between alkynes and bromodifluoroacetylsilanes, leading to gem-difluorocyclobutenones. Visible-light irradiation of bromodifluoroacetylsilanes was recently shown by Zhou et al. to generate difluoroketene in situ for [2 + 2...

Cristian J. Guerra, Leandro Ayarde-Henríquez, O. Godwin et al. · 0 citations
Oct 2026

The Local Virial Theorem in Electron Localization Function Partitions

The local form of the virial theorem provides a stringent condition for assessing whether a spatial region behaves as a mechanically closed subsystem in molecular space. While basins derived from the topology of the electron density satisfy this condition by construction, we show that ELF basins do not. The transform...

Cristian J. Guerra, Leandro Ayarde-Henríquez, José L. Burgos et al. · 0 citations

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