Propane-1,3-diol and ethane-1,2-diol are two homologous glycols of industrial interest that interact with the water environment mainly through hydrogen bonds. Car-Parrinello molecular dynamics (CPMD) simulations have been carried out to characterize the structural and spectroscopic properties of these glycols in relation with the H-bond interactions. In order to obtain useful insights on their vibrational properties, CPMD simulation data have been analyzed by wavelet transform (WT). This is a mathematical tool able to perform time-frequency localization and could also be exploited in non-linear time-resolved spectroscopy. Through a preliminary time-frequency analysis by WT, we have correlated the O-H stretching frequency of glycols with the hydrogen bond length, creating 2D spectrograms that spread the vibrational density of states along the inter-molecular bond axis: the resulting 2D spectrograms show how the vibrational modes evolve due to modifications in the solvation cage, confirming the fundamental assumption that the vibrational frequencies are mainly determined by the structural evolution. This method of obtaining correlation spectrograms is completely general and can be applied to different structural time-dependent properties, allowing the simultaneous interpretation of both dynamic and structural quantities.

Spectroscopic properties of hydrogen-bonded systems by wavelet analysis / F.Muniz-Miranda;M.Pagliai;G. Cardini;V.Schettino. - STAMPA. - (2010), pp. 251-251. (Intervento presentato al convegno EUCMOS - 30th European Congress of Molecular Spectroscopy tenutosi a Firenze).

Spectroscopic properties of hydrogen-bonded systems by wavelet analysis

MUNIZ MIRANDA, FRANCESCO;PAGLIAI, MARCO;CARDINI, GIANNI;SCHETTINO, VINCENZO
2010

Abstract

Propane-1,3-diol and ethane-1,2-diol are two homologous glycols of industrial interest that interact with the water environment mainly through hydrogen bonds. Car-Parrinello molecular dynamics (CPMD) simulations have been carried out to characterize the structural and spectroscopic properties of these glycols in relation with the H-bond interactions. In order to obtain useful insights on their vibrational properties, CPMD simulation data have been analyzed by wavelet transform (WT). This is a mathematical tool able to perform time-frequency localization and could also be exploited in non-linear time-resolved spectroscopy. Through a preliminary time-frequency analysis by WT, we have correlated the O-H stretching frequency of glycols with the hydrogen bond length, creating 2D spectrograms that spread the vibrational density of states along the inter-molecular bond axis: the resulting 2D spectrograms show how the vibrational modes evolve due to modifications in the solvation cage, confirming the fundamental assumption that the vibrational frequencies are mainly determined by the structural evolution. This method of obtaining correlation spectrograms is completely general and can be applied to different structural time-dependent properties, allowing the simultaneous interpretation of both dynamic and structural quantities.
2010
EUCMOS - 30th European Congress of Molecular Spectroscopy
EUCMOS - 30th European Congress of Molecular Spectroscopy
Firenze
F.Muniz-Miranda;M.Pagliai;G. Cardini;V.Schettino
File in questo prodotto:
Non ci sono file associati a questo prodotto.

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

Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/420852
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact