UNICA IRIS Institutional Research Information System
IRIS è il sistema di gestione integrata dei dati della ricerca (persone, progetti, pubblicazioni, attività) adottato dall'Università degli Studi di Cagliari dal mese di luglio 2015.
EnglishThe aim of this study is to describe and compare the supramolecular interactions, in the solid state, of chloro-, bromo-, and iodobenzothiophene diols. The compounds were obtained through organo-catalyzed reactions starting from 3-substituted halobenzothiophene carbaldehydes. Energies of the noncovalent interactions were obtained by density functional theory calculations. Bond distances and angles were found to be in accordance with those determined by X-ray structure analysis. anti-Bromobenzothiophene derivatives showed strong halogen ···p interactions between bromine and the heterocyclic phenyl ring, corresponding to an energy of 7.5 kcalmol1. syn- Bromo and syn-iodo derivatives appeared to be isostructural, showing X···O (carbonyl) interactions, p stacking, and formation of extended hydrogen bonding networks. In contrast, the chloro derivatives displayed no halogen bonding interactions
| Titolo: | Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements |
| Autori: | |
| Data di pubblicazione: | 2015 |
| Rivista: | |
| Handle: | http://hdl.handle.net/11584/59486 |
| Tipologia: | 1.1 Articolo in rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| ChemOpen2014.pdf | N/A | Non specificato | Open Access Visualizza/Apri |
Copyright © 2021