The relative rotamer, dimer and tautomer concentrations of diacetamide have been studied by means of infrared spectroscopy, with the recorded spectra being analyzed employing results from density functional theory calculations. It is observed that the cis-trans monomeric form of diacetamide (1) is found to be the most stable isomer in all studied solvents, with trans-trans diacetamide (2) being found to be 20% of total diacetamide in methanol. While the dimer form of diacetamide (3) is present only in carbon-tetrachloride (about 34% of the total), its tautomeric forms (4, 5) are not favorable in any of the studied solvents. (C) 2011 Elsevier B.V. All rights reserved.

Detection of relative dimer and rotamer concentrations of diacetamide in different solvents by FT-IR spectroscopy and DFT calculations

MELLA, MASSIMO
2011-01-01

Abstract

The relative rotamer, dimer and tautomer concentrations of diacetamide have been studied by means of infrared spectroscopy, with the recorded spectra being analyzed employing results from density functional theory calculations. It is observed that the cis-trans monomeric form of diacetamide (1) is found to be the most stable isomer in all studied solvents, with trans-trans diacetamide (2) being found to be 20% of total diacetamide in methanol. While the dimer form of diacetamide (3) is present only in carbon-tetrachloride (about 34% of the total), its tautomeric forms (4, 5) are not favorable in any of the studied solvents. (C) 2011 Elsevier B.V. All rights reserved.
2011
<Go to ISI>://WOS:000296940700018
S., Karabulut; H., Namli; Mella, Massimo
File in questo prodotto:
File Dimensione Formato  
acetamide_IR.pdf

non disponibili

Tipologia: Documento in Post-print
Licenza: DRM non definito
Dimensione 525.82 kB
Formato Adobe PDF
525.82 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/1735837
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 4
  • ???jsp.display-item.citation.isi??? 4
social impact