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Study of molecular structure and vibrational spectra of poly (ß,-1-malic acid) [PMLA] using DFT approach

Autor
Chaturvedi, D.; Mishra, S.; Tandon , P.; Portilla, J.A.; Muñoz, S.
Tipus d'activitat
Article en revista
Revista
Polymer
Data de publicació
2012-06-07
Volum
53
Número
13
Pàgina inicial
2681
Pàgina final
2690
DOI
https://doi.org/10.1016/j.polymer.2012.04.009 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/16666 Obrir en finestra nova
Resum
Poly (beta-L-malic acid) (PMLA) is a biodegradable polymer and it has various important applications in the biomedical field. In the present work the structural and spectral characteristics of PMLA have been studied by methods of infrared. Raman spectroscopy and quantum chemistry. Electrostatic potential surface, optimized geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by density functional theory (DFT) using oligomeric approac...
Citació
Chaturvedi, D. [et al.]. Study of molecular structure and vibrational spectra of poly (ß,-1-malic acid) [PMLA] using DFT approach. "Polymer", 07 Juny 2012, vol. 53, núm. 13, p. 2681-2690.
Paraules clau
IR- Raman spectroscopy, Oligomer, PMLA
Grup de recerca
POL - Polímers Industrials Avançats i Biopolímers Tecnològics

Participants

  • Chaturvedi, Deepika  (autor)
  • Mishra, Soni  (autor)
  • Tandon, Poonam  (autor)
  • Portilla Arias, Jose Antonio  (autor)
  • Muñoz Guerra, Sebastian  (autor)