Artículo tapa del IJQC

Nuestro artículo "Theoretical study of the microhydration of 1‐chloro and 2‐chloro ethanol as a clue for their relative propensity toward dehalogenation" fue seleccionado como artículo e ilustración de tapa en el International Journal of Quantum Chemistry, Volume 119, Issue 17, September 5, 2019. La tapa con el resumen (ver abajo) se puede ver en https://onlinelibrary.wiley.com/toc/1097461x/2019/119/17 . El propio artículo se accede en https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25931 .

In e25931, Oscar Ventura and coworkers describe micro‐hydration of 1‐chloro and 2‐chloroethanol. They considered hydration patterns that mimic the interaction of the molecules with small ice clusters since the 2‐chloroethanol is a precursor of vinyl alcohol involved in atmospheric and interstellar reactions. By the explicit inclusion of up to 4 water molecules, the study determined the effect of hydration on the C‐Cl bond length and the IR spectrum of both isomers, finding that water complexation affects differently the C‐Cl bond of the 2 molecules. DOI: 10.1002/qua.25931