On the conformation of neat acrylamide dimers—a study by ab initio calculations and vibrational spectroscopy

Ab initio harmonic B3LYP/6-31G* derived force fields were used, in order to perform normal mode analysis for the most stable monomers and dimers of neat acrylamide. An interpretation of the FTIR and Raman spectra for solid neat acrylamide and for its aqueous solutions was carried out for the dimeric...

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Bibliographic Details
Published inJournal of molecular structure. Theochem Vol. 723; no. 1; pp. 63 - 68
Main Authors Duarte, A.S.R., Amorim da Costa, A.M., Amado, A.M.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 20.05.2005
Subjects
Acrylamide
Raman and infrared spectroscopy
Raman and infrared spectroscopy
Acrylamide
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Summary:Ab initio harmonic B3LYP/6-31G* derived force fields were used, in order to perform normal mode analysis for the most stable monomers and dimers of neat acrylamide. An interpretation of the FTIR and Raman spectra for solid neat acrylamide and for its aqueous solutions was carried out for the dimeric aggregates of the compound derived from the most stable monomeric species, in the light of intra- and intermolecular hydrogen-bond interactions and steric effects.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2005.02.008