Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A. (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A. (Articolo in rivista) (literal)

Anno

• 2009-01-01T00:00:00+01:00 (literal)

Alternative label

• Guella Graziano; Mancini Ines; Mariotto Gino, Rossi Barbara; Viliani Gabriele (2009)
  Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A.
  in PCCP. Physical chemistry chemical physics (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Guella Graziano; Mancini Ines; Mariotto Gino, Rossi Barbara; Viliani Gabriele (literal)

Pagina inizio

• 2420 (literal)

Pagina fine

• 2427 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 11 (literal)

Rivista

• PCCP. Physical chemistry chemical physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 8 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• UNITN- Dept of Physics (literal)

Titolo

• Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A. (literal)

Abstract

• A detailed experimental and theoretical vibrational analysis of arsenicin A, the first polyarsenical isolated from Nature, is reported. By exploiting the dissimilar and complementary selection rules of infrared (IR) absorption and Raman scattering transitions, and by carrying out density functional theory (DFT) calculations on several candidate structures, we are able to determine the structure of arsenicin A. We demonstrate that vibrational spectroscopy can be a very useful tool in structure elucidation in cases where mass spectrometry (MS) measurements lead to unreliable information, and nuclear magnetic resonance (NMR) investigations are hindered by the presence of silent nuclei, and/or elements of symmetry, in the molecule. Our approach allows to establish a reliable methodology, based on molecular vibrational parameters, for the structural elucidation of any unknown organic compounds of medium-small size on which, nowadays, accurate theoretical calculations can be carried out in reasonable times, without resorting to large-dimension computing resources. (literal)

Prodotto di

• Processi di membrana nella comunicazione intra- ed inter-cellulare (MD.P01.001.001) (Modulo)
• Istituto di biofisica (IBF) (Istituto)

Autore CNR

• Graziano Guella (Unità di personale esterno)

Insieme di parole chiave

• Keywords of "Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A." (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di biofisica (IBF) (Istituto)
• Processi di membrana nella comunicazione intra- ed inter-cellulare (MD.P01.001.001) (Modulo)

Autore CNR di

• Graziano Guella (Unità di personale esterno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• PCCP. Physical chemistry chemical physics (Rivista)

Insieme di parole chiave di

• Keywords of "Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A." (Insieme di parole chiave)