物理化学学报 >> 2010, Vol. 26 >> Issue (01): 125-130.doi: 10.3866/PKU.WHXB20091219

量子化学及计算化学 上一篇    下一篇

醌型木素模型物的光学特性

陈晓华, 樊永明, 曹春昱, 胡红智   

  1. 北京林业大学材料科学与技术学院, 北京 100083; 中国制浆造纸研究院, 北京 100020; 北京师范大学化学学院, 北京 100875
  • 收稿日期:2009-06-10 修回日期:2009-09-21 发布日期:2009-12-29
  • 通讯作者: 樊永明 E-mail:fanym@bjfu.edu.cn

Optical Characteristics of Lignin with a Quinoid Structure

CHEN Xiao-Hua, FAN Yong-Ming, CAO Chun-Yu, HU Hong-Zhi   

  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:2009-06-10 Revised:2009-09-21 Published:2009-12-29
  • Contact: FAN Yong-Ming E-mail:fanym@bjfu.edu.cn

摘要:

为探索醌型木素化学结构与颜色的关系, 以五种醌型木素模型物2-甲氧基-1,4-苯醌(I)、1,2-苯醌(II)、4-亚烯丙基-2-甲氧基-2,5-环己二烯酮(亚甲基醌)(III)、5-甲氧基-1,4-苯醌-2-氧负离子(IV)和5-甲基-1,4-苯醌-2-氧负离子(V)作为纸浆中醌型木素发色体的代表, 在B3LYP/6-311++G(2d,p)水平上获得了它们在乙醇中的稳定基态构型, 采用含时密度泛函理论(TD-DFT)在同等水平上计算了其在乙醇溶液中的电子光谱, 并分析了它们在可见光范围内的吸收. 结果发现: 五种模型物在可见光范围内的吸收均源于电子的π→π*跃迁, 它们的最大吸收波长顺序依次为III

关键词: 密度泛函理论, 醌型木素, 含时密度泛函理论, 光学特性, 电子光谱

Abstract:

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

Key words: Density functional theory, Quinoid lignin, Time dependent density functional theory, Optical characteristics, Electronic spectrum

MSC2000: 

  • O641