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Full-Text Articles in Physical Sciences and Mathematics
Tuning Σ-Holes: Charge Redistribution In The Heavy (Group 14) Analogues Of Simple And Mixed Halomethanes Can Impose Strong Propensities For Halogen Bonding, Kelling J. Donald, Bernard K. Wittmaack, Chad Crigger
Tuning Σ-Holes: Charge Redistribution In The Heavy (Group 14) Analogues Of Simple And Mixed Halomethanes Can Impose Strong Propensities For Halogen Bonding, Kelling J. Donald, Bernard K. Wittmaack, Chad Crigger
Chemistry Faculty Publications
Halogen bonding between halide sites (in substituted organic molecules or inorganic halides) and Lewis bases is a rapidly progressing area of exploration. Investigations of this phenomenon have improved our understanding of weak intermolecular interactions and suggested new possibilities in supramolecular chemistry and crystal engineering. The capacity for halogen bonding is investigated at the MP2(full) level of theory for 100 compounds, including all 80 MH4-nXn systems (M = C, Si, Ge, Sn, and Pb; X = F, Cl, Br, and I). The charge redistribution in these molecules and the (in)stability of the σ-hole at X as …
Shorter Still: Compressing C-C Single Bonds, Gerarso Martinez-Guajardo, Kelling J. Donald, Bernard K. Wittmaack, Miguel Angel Vazquez, Gabriel Merino
Shorter Still: Compressing C-C Single Bonds, Gerarso Martinez-Guajardo, Kelling J. Donald, Bernard K. Wittmaack, Miguel Angel Vazquez, Gabriel Merino
Chemistry Faculty Publications
How short can a C-C single bond get? The bonding in a set of molecules that are related structurally to previously synthesized or theoretically examined systems with short C-C bonds is investigated. According to calculations, a single C-C bond could be compressed to 1.313 A! To the best of our knowledge, this is the shortest single C-C bond reported to date. This shortening is a consequence of a change in the C-C-C bond angle, θ, to minimize strain in the cages and an effort to offset the tension in the surrounding bridges.