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Hydrogen bonding interactions in 2-thiophen-2-ylmalonic acid

Author
Casanovas Salas, Jordi; Bertran, O.; Armelin, E.; Torras, J.; Estrany, F.; Aleman, C.
Type of activity
Journal article
Journal
Journal of physical chemistry A
Date of publication
2008-10
Volume
112
Number
42
First page
10650
Last page
10656
DOI
https://doi.org/10.1021/jp805719s Open in new window
URL
http://pubs.acs.org/doi/abs/10.1021/jp805719s Open in new window
Abstract
Formation of intra- and intermolecular hydrogen bonds in 2-thiophen-3-ylmalonic acid, the precursor of a polythiophene derivative bearing two carboxylic acid groups in the side chain, have been examined by Fourier transform infrared (FTIR) spectroscopy and ab initio quantum mechanical calculations. Interactions found in the FTIR spectra recorded for the melted and solid states are in good agreement with results provided by MP2/6-31+G(d,p) calculations on monomers and dimers, respectively. Specif...
Group of research
CRnE - Barcelona Research Center in Multiscale Science and Engineering
IMEM-BRT - Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants