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Chemical structure model for the component of humic substances by the computer modeling.

通过计算机建模建立腐殖质成分的化学结构模型。

基本信息

批准号：
09460040
负责人：
YONEBAYASHI Koyo
金额：
$ 4.29万
依托单位：
Kyoto Prefectural University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B).
财政年份：
1997
资助国家：
日本
起止时间：
1997 至 1999
项目状态：
已结题

项目摘要

The purpose of this study is to estimate the averaged chemical structural model on the component of soil humic acid which was divided by the absorption chromatography using the hydrophobic resin DAX-8. Elemental and functional group analysis, ^1H-NMR, and ^<13>C-NMR, analysis were carried our on aromatic component and aliphatic component of the humic acid extracted from gray lowland soil (Entisol). In the ^<13>C-BNR analysis, CH, CH_2, and CH_3 subspectra were obtained by the DEPT method and the subspectrum of quaternary carbon was obtained by the QUAT method. The proportion of various form carbon was calculated in the every subspectrum. The proportion of the various form hydrogen was obtained from the -1H-NMR spectrum. The sum of aromatic carbon and phenol carbon of aromatic component is 55.6 % of all carbon, and it is very higher than that of the aliphatic component which is 21 % of total carbon. In the aromatic component, the number of end functional group (CH_3, CH_3O, and COOH) is … More little 11 % of all carbon, and the total of aliphatic quaternary and tertiary carbon and O-C quaternary carbon is very little 3 %. Therefore, the aromatic component has the structure with small branding. The carbon of end functional group is abounding 29 % of total carbon on the aliphatic component, and the total of aliphatic quaternary and tertiary carbon is many 22 % of all carbon. The branching is abounding for the structure of the aliphatic component . The length of the aliphatic chain is very long, as sum total of CH_2 and CH_2O in the middle of aliphatic chain is many 28 % of all carbon. The molecular weight of structural unit was made to be 1500, molecular formula was obtained from the elemental composition, and it was assigned in various form carbon and hydrogen number that it calculated the functional group number from the functional group analysis and calculated the number of carbon and hydrogen of the remainder from NMR spectra. Chemical structure model which satisfied all data was proposed. Less

本研究的目的是估算用DAX-8疏水树脂吸附层析分离的土壤腐植酸组分的平均化学结构模型。采用元素分析、官能团分析、~1H-核磁共振、~(13)C-核磁共振等方法，对从灰色低地土壤(Entisol)中提取的腐植酸的芳香族和脂肪族组分进行了分析。在~&lt；13&gt；C-BNR分析中，用DEPT方法得到了CH、CH_2和CH_3亚谱，用Quat方法得到了季碳的亚谱。计算了各亚谱中各种形态碳的比例。从-1H-核磁共振谱中得到了各种形式氢的比例。芳香碳和苯酚碳之和占总碳的55.6%，远高于脂肪族碳的21%。在芳香族组分中，末端官能团(CH3、CH3O和COOH)的数目为…较少的碳占全部碳的11%，而脂肪族季碳、叔碳和O-C季碳的总量只占很少的3%。因此，该芳香成分具有斑点小的结构。末端官能团的碳在脂肪族组分上占总碳的29%，脂肪族季碳和叔碳总量占总碳的22%以上。脂肪族组分的结构具有丰富的支化结构。脂肪链的长度很长，因为脂肪链中间的CH2和CH2O之和占所有碳的28%以上。将结构单元的相对分子质量定为1500，由元素组成得到分子式，并赋予不同形式的碳氢数，由官能团分析计算出官能团数，由核磁共振谱计算出剩余部分的碳氢数。提出了满足所有数据的化学结构模型。较少