The conformational distribution of glycerol is still an open question both in gas and in liquid phase. Density functional calculations on different conformers of glycerol are reported and compared to the experimental infrared spectra of the gas and of the liquid. The experimental infrared spectra of gas and liquid glycerol are fitted by a linear combination of the single conformer ab initio spectra, obtaining the relative conformer concentrations. For the gas the results are in agreement with electron diffraction experiments and with molecular dynamics simulation data. The conformational distribution of glycerol in liquid phase is less accurate but always indicative. Some results about the role of the intramolecular hydrogen bonding in stabilization and in structural features of the conformers an discussed.

Density functional calculation of structural and vibrational properties of glycerol / Chelli, Riccardo; Gervasio, L. Francesco; Gellini, Cristina; Procacci, Piero; Cardini, Gianni; Schettino, Vincenzo. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 104:(2000), pp. 5351-5357. [10.1021/jp0000883]

Density functional calculation of structural and vibrational properties of glycerol

CHELLI, RICCARDO;GELLINI, CRISTINA;PROCACCI, PIERO;CARDINI, GIANNI;SCHETTINO, VINCENZO
2000

Abstract

The conformational distribution of glycerol is still an open question both in gas and in liquid phase. Density functional calculations on different conformers of glycerol are reported and compared to the experimental infrared spectra of the gas and of the liquid. The experimental infrared spectra of gas and liquid glycerol are fitted by a linear combination of the single conformer ab initio spectra, obtaining the relative conformer concentrations. For the gas the results are in agreement with electron diffraction experiments and with molecular dynamics simulation data. The conformational distribution of glycerol in liquid phase is less accurate but always indicative. Some results about the role of the intramolecular hydrogen bonding in stabilization and in structural features of the conformers an discussed.
104
5351
5357
Chelli, Riccardo; Gervasio, L. Francesco; Gellini, Cristina; Procacci, Piero; Cardini, Gianni; Schettino, Vincenzo
File in questo prodotto:
File Dimensione Formato  
glyc1.pdf

Accesso chiuso

Descrizione: Articolo principale
Tipologia: Pdf editoriale (Version of record)
Licenza: DRM non definito
Dimensione 143.73 kB
Formato Adobe PDF
143.73 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in FLORE 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/2158/370495
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 58
  • ???jsp.display-item.citation.isi??? 59
social impact