title: Experimental and theoretical study of IR spectra of lignins
metadata.name: dc.contributor.author
metadata.value: Derkacheva, Olga Yu.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Ishankhodzhaeva, Mukhabat M.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Fedorov, Andrei V.
metadata.lang: -
metadata.name: dc.date.accessioned
metadata.value: 2018-09-13T15:27:51Z
metadata.lang: -
metadata.name: dc.date.available
metadata.value: 2018-09-13T15:27:51Z
metadata.lang: -
metadata.name: dc.date.issued
metadata.value: 2018-06
metadata.lang: -
metadata.name: dc.identifier.citation
metadata.value: Derkacheva O. Yu., Ishankhodzhaeva M.M., Fedorov A. V. Experimental and theoretical study of IR spectra of lignins. Vestnik of Saint Petersburg University. Physics and Chemistry. 2018. Vol. 5 (63), iss. 2. P. 78–85.
metadata.lang: en_GB
metadata.name: dc.identifier.other
metadata.value: 10.21638/11701/spbu04.2018.201
metadata.lang: -
metadata.name: dc.identifier.uri
metadata.value: http://hdl.handle.net/11701/14803
metadata.lang: -
metadata.name: dc.description.abstract
metadata.value: Vibration spectra of hardwood lignin samples (G-S type of lignin) were investigated by IR-Fourier
  spectroscopy and quantum-chemical calculations. The density functional (DFT/B3LYP) method with 6-31G(d,p) as basis set was applied to calculate IR spectrum of dimmer model of hardwood
  lignin consisting of two aromatic rings of siringyl type. These calculations showed that frequencies
  of normal vibrations of this dimmer with β-alkyl-aryl linkage are close to the experimental values
  of the IR absorption bands of dioxan lignin, and infrared spectrum of this model is similar to the
  experimental spectrum of hardwood lignin in the frequency range of 900–1600 cm−1. Comparison
  of theoretical spectrum of dimmer with experimental spectrum of dioxan lignin allowed to carry
  out more detail interpretation of the most intensive bands of absorbance of aromatic rings of
  siringyl type in experimental lignin spectra which they use to evaluate lignin structure. It was
  shown that the intensive bands at 1125, 1215, 1328, 1505 and 1600 cm−1 are connected with
  planar vibrations of siringyl rings, changing O-C bonds in methoxyl groups and deformation of
  CCH and COH angles of aromatic rings and aliphatic chains. All these vibrations are strongly
  localized on one ring and its closest environment.
metadata.lang: en_GB
metadata.name: dc.language.iso
metadata.value: en
metadata.lang: en_GB
metadata.name: dc.publisher
metadata.value: St Petersburg State University
metadata.lang: en_GB
metadata.name: dc.relation.ispartofseries
metadata.value: Vestnik of St Petersburg University. Physics and Chemistry;Volume 5(63); Issue 2
metadata.lang: -
metadata.name: dc.subject
metadata.value: IR spectra
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: guaiacyl-siringyl lignin
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: dimmer
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: quantum-chemical calculation
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: method of the density functional theory
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: DFT(B3LYP/6-31G(d,p))
metadata.lang: en_GB
metadata.name: dc.title
metadata.value: Experimental and theoretical study of IR spectra of lignins
metadata.lang: en_GB
metadata.name: dc.type
metadata.value: Article
metadata.lang: en_GB
resources.filename: 01_Derkacheva.pdf
resources.url: https://dspace.spbu.ru/bitstream/11701/14803/1/01_Derkacheva.pdf
resources.format: Adobe PDF
resources.size: 546,12 kB