Prediction of vibrational spectra of polysaccharides-simulated IR spectrum of cellulose based on density functional theory (DFT)

Journal of Physical Chemistry B

Volumn 114, Issue 36, 2010, Pages 11703-11708

  Barsberg, Søren ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CELLULOSE; ELECTRONIC STRUCTURE; SPECTROSCOPY;

COMMONLY USED; CRYSTALLINE FORM; CRYSTALLINITIES; DENSITY FUNCTIONALS; FIRST-ORDER APPROXIMATIONS; INFRARED SPECTRUM; IR BANDS; IR SPECTRUM; MOLECULAR ORIGINS; SINGLE CHAINS; THEORETICAL APPROACH; VIBRATIONAL PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 77956538394     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp104213z     Document Type: Article

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25. -1 band is ∼1/160 and ∼1/30, respectively.