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

Autor
Casanovas Salas, Jordi; Bertran, O.; Armelin, E.; Torras, J.; Estrany, F.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry A
Data de publicació
2008-10
Volum
112
Número
42
Pàgina inicial
10650
Pàgina final
10656
DOI
https://doi.org/10.1021/jp805719s Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/jp805719s Obrir en finestra nova
Resum
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...
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

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