2026-04-13T06:21:51Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1807082025-12-05T11:00:37Zcom_2072_1057col_2072_478907col_2072_478917col_2072_478933

00925njm 22002777a 4500 dc Velasquez, Juan David author Echeverría, Jorge author Álvarez, Santiago (Álvarez Reverter) author 2021-10-20T22:12:18Z 2021-10-20T22:12:18Z 2019 2021-10-20T22:12:19Z We have performed a combined structural and theoretical analysis of lone-pair-carbonyl interactions in several families of acyl halides (R-CO-X). CSD searches have allowed us to establish the geometrical preferences for such short contacts. The study of the molecular electrostatic potential (MEP) of several molecules along with an energy decomposition analysis (EDA) disclosed the nature of the interaction and the factors that affect its strength. To further understand lone-pair-carbonyl contacts, we have systematically analyzed, by means of DFT calculations, the effect of the lone pair as well as of the halogen atom (X) and the substituent attached to the carbonyl group (R). Interaction energies up to 3 kcal/mol suggest that these interactions can be exploited in crystal design and supramolecular chemistry. Compostos inorgànics Halògens Química supramolecular Inorganic compounds Halogens Supramolecular chemistry Effect of the substituents on the nature and strength of lone pair-carbonyl interactions in acyl halides