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Citation: CHEN Xiao-Hua, FAN Yong-Ming, CAO Chun-Yu, HU Hong-Zhi. Optical Characteristics of Lignin with a Quinoid Structure[J]. Acta Physico-Chimica Sinica, ;2010, 26(01): 125-130. doi: 10.3866/PKU.WHXB20091219 shu

Optical Characteristics of Lignin with a Quinoid Structure

1.
College of Material Science and Technology, Beijing Forestry University, Beijing 100083, P. R. China; China National Pulp and Paper Research Institute, Beijing 100020, P. R. China; School of Chemistry, Beijing Normal University, Beijing 100875, P. R. China

Received Date: 10 June 2009
Available Online: 6 November 2009

To explore the relationship between the structures and color of a quinoid lignin, quantum chemical calculations on fivemodel lignin compounds: 2-methoxy-1,4-benzoquinone (I), 1,2-benzoquinone (II), 4-acrol-2-methoxy-2,5-cyclohexadienone (p-quinone methide) (III), 5-methoxy-1,4-benzoquinone-2-oxygen anion (IV), 5-methyl-1,4-benzoquinone-2-oxygen anion (V) were performed using density functional theory at the B3LYP/6-311++G(2d,p) level. Optimized structures were obtained using ethanol as a solvent. Electronic spectra were produced using time dependent density functional theory (TD-DFT) at the same level. Results indicated that the maximumabsorption band in the visible region of the five model compounds was caused by a π→π* transition. The location of the maximum absorption band increased according to: III<I<II<IV<V. The oscillation strength at the maximum absorption band increased according to: IV<I<V<II<III. The quinone oxygen anion and the o-quinone model compounds that were produced during the bleaching process had average extinction coefficients (ε=1978-3197) at 445.47-552.36 nm in the visible light region, which would be an important color source for pulp after bleaching. Although the p-quinone model compound had an average extinction coefficient (ε=2094) and quinone methide had a large extinction coefficient (ε=31935), they did not have much effect on the color of the bleached pulp because of their comparatively short absorption wavelengths (414.91 and 407.90 nm, respectively).
- Density functional theory,
- Quinoid lignin,
- Time dependent density functional theory,
- Optical characteristics,
- Electronic spectrum
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