Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/180708
Title: | Effect of the substituents on the nature and strength of lone pair-carbonyl interactions in acyl halides |
Author: | Velasquez, Juan David Echeverría, Jorge Álvarez, Santiago (Álvarez Reverter) |
Keywords: | Compostos inorgànics Halògens Química supramolecular Inorganic compounds Halogens Supramolecular chemistry |
Issue Date: | 2019 |
Publisher: | American Chemical Society |
Abstract: | 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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1021/acs.cgd.9b00972 |
It is part of: | Crystal Growth & Design, 2019, vol. 19, p. 6511-6518 |
URI: | http://hdl.handle.net/2445/180708 |
Related resource: | https://doi.org/10.1021/acs.cgd.9b00972 |
ISSN: | 1528-7483 |
Appears in Collections: | Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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693423.pdf | 6.06 MB | Adobe PDF | View/Open |
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