煤活性基团与Ca~（2+）形成配合物的结构与表征
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摘要
针对煤炭自燃阻化技术的理论基础研究薄弱的问题,首次应用量子化学理论从微观上系统地研究了预防煤炭自燃阻化技术基础理论,应用密度泛函理论,在B3LYP/6-3llG水平上研究了煤含氮、磷、硫的活性基团与阻化剂形成的配位化学键和配位体的过程,并用红外光谱和热重实验加以表征,创立了预防煤炭自燃的阻化机理理论。其核心内容是煤有机大分子和低分子化合物中含氮、磷、硫、氧等活性基团与阻化剂中的金属离子形成配位化学键和配位体,惰化了煤中的活性基团与氧反应的活性,突破了传统理论的附着煤表面的强盐在吸水后煤表面形成水膜隔氧的学术观点。填补了预防煤自燃阻化机理研究领域的空白。主要研究内容和研究成果概括如下:
通过红外光谱实验研究及量子化学计算,在建立了煤分子结构模型的基础上,采用量子化学密度泛函(DFT)理论计算方法,在B3LYP/6-311G计算水平上,得出煤分子的结构模型及简化后的煤分子的前沿轨道图,确定煤分子中的活性基团-NH2、-PH2及-SH具有较高的化学活性容易失去电子与金属离子形成配位键,同时也易于氧发生化学反应导致煤炭自燃。
研究了煤分子活性基团与Ca~(2+)离子形成配位化学键及配位化合物的过程,通过对形成配合物的自然键轨道、净电荷布居及自然电子组态计算及分析,发现煤分子中的N、P、S原子的孤对电子与Ca~(2+)离子的孤对电子及价外层空轨道有强的相互作用能,同时Ca~(2+)离子的原子轨道从配体得到部分反馈电子,导致偏离其表观电荷,说明Ca~(2+)离子与配体中的N、P、S原子形成了配位键。
通过对配合物的稳定化能和前沿轨道能级分析,得到Ca~(2+)与煤中的N活性基团形成的四配位化合物最为稳定,Ca~(2+)与煤中的P、S活性基团形成的二配位化合物最为稳定。
应用实验的方法合成了煤与Ca~(2+)形成的配合物,并用红外光谱、热重进行了表征。红外光谱表征结果是煤中的-CH2-NH2、-CH2-S-、-CH2-P-显现峰面积值发生了变化和峰位发生了红移或蓝移。热重表征结果是煤中加入阻化剂后着火活化能普遍增大,说明煤中的活性基团与Ca~(2+)离子形成了配合物,从而使煤与氧反应的活性降低。着火活化能增大的越大,说明形成的配合物越稳定。
As basic research on the theory about inhibition technology for spontaneous coal combustion is not adequate, the quantum chemistry theory is used to study the basic theory about inhibition technology for preventing spontaneous coal combustion from microcosmic view for the first time. With B3LYP/6-3llG density functional theory, the process of forming coordination chemical bond and ligand between active groups of coal including N, P, S and inhibitor is studied and characterized by infrared spectrum and thermogravimetry experiment. The theory of inhibition mechanism for preventing spontaneous coal combustion is founded. The core content is that coordination chemical bond and ligand are formed between active groups including N, P, S, O, etc in organic macromolecule and low molecular weight compounds of coal and metal ions in inhibitor, which decrease the reaction activity between oxygen and active groups. It is a breakthrough of traditional theory and academic view that water film, separating oxygen, is formed on coal surface after strong salts absorb water. It also fills the gaps in field of studying inhibition mechanism for preventing coal spontaneous combustion. The main research contents and achievements are as follows:
Through infrared spectrum experimental study and quantum chemistry calculation, based on the molecular structure model of coal, with B3LYP/6-3llG density functional theory, structure model and frontier orbital figure of coal molecule after simplification are obtained and determine that active groups like -NH2, -PH2, and–SH in coal molecule have high chemical activity and therefore are easy to loss electron and form coordination bond with metal ions, making spontaneous coal combustion happened easily.
The process of forming coordination chemical bond and coordination compound between active groups of coal molecule and ions Ca~(2+) is studied. After calculating and analyzing natural bond orbital, net charge population and natural electron configuration, strong interaction energy between lone pair electrons of atoms N, P, S in coal molecule and ions Ca~(2+) and unoccupied orbital is discovered. Meanwhile, atomic orbital of ions Ca~(2+) gets part of feedback electrons from ligand and deviates its apparent charge, which illustrate that coordination bond is formed between Ca~(2+) and N, P, S in ligand.
After analyzing stabilization energy and frontier orbital energy level, it is obtained that four-coordination compounds forming from Ca~(2+) and active groups N is the most stable, so does the two-coordination compounds forming from Ca~(2+) and active group P, S.
Coordination compounds forming from coal and Ca~(2+)are synthesized and characterized by infrared spectrum and thermogravimetry experiment. Infrared spectrum characterization indicates that peak area values of -CH2-NH2, -CH2-S-, -CH2-P- are changed and peak position is undertook einstein shift and hypo chromatic shift. Thermogravimetry experiment indicates that ignition activation energy rises at large after inhibitor is added into the coal, which illustrate that coordination compounds are formed from active group in coal and Ca~(2+) and therefore decrease the activation of reaction between oxygen and coal.
通过红外光谱实验研究及量子化学计算,在建立了煤分子结构模型的基础上,采用量子化学密度泛函(DFT)理论计算方法,在B3LYP/6-311G计算水平上,得出煤分子的结构模型及简化后的煤分子的前沿轨道图,确定煤分子中的活性基团-NH2、-PH2及-SH具有较高的化学活性容易失去电子与金属离子形成配位键,同时也易于氧发生化学反应导致煤炭自燃。
研究了煤分子活性基团与Ca~(2+)离子形成配位化学键及配位化合物的过程,通过对形成配合物的自然键轨道、净电荷布居及自然电子组态计算及分析,发现煤分子中的N、P、S原子的孤对电子与Ca~(2+)离子的孤对电子及价外层空轨道有强的相互作用能,同时Ca~(2+)离子的原子轨道从配体得到部分反馈电子,导致偏离其表观电荷,说明Ca~(2+)离子与配体中的N、P、S原子形成了配位键。
通过对配合物的稳定化能和前沿轨道能级分析,得到Ca~(2+)与煤中的N活性基团形成的四配位化合物最为稳定,Ca~(2+)与煤中的P、S活性基团形成的二配位化合物最为稳定。
应用实验的方法合成了煤与Ca~(2+)形成的配合物,并用红外光谱、热重进行了表征。红外光谱表征结果是煤中的-CH2-NH2、-CH2-S-、-CH2-P-显现峰面积值发生了变化和峰位发生了红移或蓝移。热重表征结果是煤中加入阻化剂后着火活化能普遍增大,说明煤中的活性基团与Ca~(2+)离子形成了配合物,从而使煤与氧反应的活性降低。着火活化能增大的越大,说明形成的配合物越稳定。
As basic research on the theory about inhibition technology for spontaneous coal combustion is not adequate, the quantum chemistry theory is used to study the basic theory about inhibition technology for preventing spontaneous coal combustion from microcosmic view for the first time. With B3LYP/6-3llG density functional theory, the process of forming coordination chemical bond and ligand between active groups of coal including N, P, S and inhibitor is studied and characterized by infrared spectrum and thermogravimetry experiment. The theory of inhibition mechanism for preventing spontaneous coal combustion is founded. The core content is that coordination chemical bond and ligand are formed between active groups including N, P, S, O, etc in organic macromolecule and low molecular weight compounds of coal and metal ions in inhibitor, which decrease the reaction activity between oxygen and active groups. It is a breakthrough of traditional theory and academic view that water film, separating oxygen, is formed on coal surface after strong salts absorb water. It also fills the gaps in field of studying inhibition mechanism for preventing coal spontaneous combustion. The main research contents and achievements are as follows:
Through infrared spectrum experimental study and quantum chemistry calculation, based on the molecular structure model of coal, with B3LYP/6-3llG density functional theory, structure model and frontier orbital figure of coal molecule after simplification are obtained and determine that active groups like -NH2, -PH2, and–SH in coal molecule have high chemical activity and therefore are easy to loss electron and form coordination bond with metal ions, making spontaneous coal combustion happened easily.
The process of forming coordination chemical bond and coordination compound between active groups of coal molecule and ions Ca~(2+) is studied. After calculating and analyzing natural bond orbital, net charge population and natural electron configuration, strong interaction energy between lone pair electrons of atoms N, P, S in coal molecule and ions Ca~(2+) and unoccupied orbital is discovered. Meanwhile, atomic orbital of ions Ca~(2+) gets part of feedback electrons from ligand and deviates its apparent charge, which illustrate that coordination bond is formed between Ca~(2+) and N, P, S in ligand.
After analyzing stabilization energy and frontier orbital energy level, it is obtained that four-coordination compounds forming from Ca~(2+) and active groups N is the most stable, so does the two-coordination compounds forming from Ca~(2+) and active group P, S.
Coordination compounds forming from coal and Ca~(2+)are synthesized and characterized by infrared spectrum and thermogravimetry experiment. Infrared spectrum characterization indicates that peak area values of -CH2-NH2, -CH2-S-, -CH2-P- are changed and peak position is undertook einstein shift and hypo chromatic shift. Thermogravimetry experiment indicates that ignition activation energy rises at large after inhibitor is added into the coal, which illustrate that coordination compounds are formed from active group in coal and Ca~(2+) and therefore decrease the activation of reaction between oxygen and coal.
引文
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