嘧啶类化合物的合成、表征及量子化学计算
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摘要
本文设计合成了一系列结构新颖的嘧啶类化合物,进行了结构表征和量子化学计算,为其合成及进一步的性质研究提供了有价值的参考和理论数据。
一、设计合成了六种结构新颖的嘧啶类化合物,得到了三种新物质的晶体结构,并通过元素分析、红外光谱、紫外光谱、核磁共振波谱等手段进行了结构表征。对其中具有共晶结构的2-羧基苯甲酸-2-氨基-4,6-二甲基嘧啶和苯甲酸-4,6-二甲基-2-氨基嘧啶采用量子化学计算方法,结合其单晶结构,用CASTEP计算模块进行了几何构型、能带结构、态密度和光学性质等方面的性能计算,并将理论计算结果与实验结果进行了对比,为这些化合物的进一步研究提供了有益的微观结构信息。对化合物的荧光性质、热稳定性能进行测定,揭示了其微观结构对宏观性质的影响。
二、利用所合成的2-氨基-4,6-二甲基嘧啶、2-巯基-4,6-二甲基嘧啶、2-氨基-4-甲基-6-苯基嘧啶、1-(4,6-二甲基-2-氨基嘧啶)-3-苯(基)硫脲等嘧啶衍生物分别与Co、Fe、Cu、Zn、Ni等过渡族金属盐反应,得到了一系列金属配合物。
采用IR、UV、NMR等手段做了表征,并用饱和法推断了几种配合物的结构,为扩大其应用范围提供了有用的信息和数据。对1-(4,6-二甲基-2-氨基嘧啶)-3-苯(基)硫脲嘧啶及其配合物的荧光性质进行了测定,从其荧光的变化推断其微观结构信息。
三、利用所合成的2-氨基-4,6二甲基嘧啶做反应物分别与新制备的苯甲酰氯、苯磺酰氯、4-氯-N-(4,6二甲基嘧啶基)苯甲酰氯、4,6-二甲基-N-甲苯磺酰氯合成了四种新结构的酰胺化合物。对其合成条件进行了探索讨论,并使用元素分析、红外和核磁共振波谱进行分析。
四、合成了三种新结构的席夫碱、二氮烯和苯脲化合物,培养单晶并进行了结构解析。此外,还对苯甲酸的晶体结构做了相应描述,通过量子化学计算程序对其性质进行理论计算。
In this paper, we have designed and synthesized a series of pyrimidine compounds, tested their structure, and explored their characteristics using quantum chemical calculation. They provide helpful information for the further studies on these compounds.
1. We synthesed six novel structural pyrimidine compounds and got three new crystal structures. EA, IR, UV, NMR spectroscopy have been used to characterize the compounds. 2-hydroxybenzoic acid-2-amino-4, 6-dimethylpyrimidine and benzoic acid-2-amino-4, 6-dimethylpyrimidine with co-srystal structure were calculated by quantum chemical calculation using CASTEP method, the energy band structure, density of states and spectral properties of them were analyzed. The theory calculated and experimental results were compared for further study of these compounds provided useful information of the micro-structure.
2. Using 2-amino-4, 6-dimethylpyrimidine, 2-thiol -4, 6-dimethylpyrimidine, 4-methyl-6-phenylpyrimidin-2-amine and 1-(4, 6-dimethyl-2-aminopyrimidine)-3- benzene (base) reacted with transitional metal synthesizing a series of metal complexes. Analyzing employed IR、UV、NMR methods,concluding microstructure with saturation way, to expand the scope of application of these compounds and to provide useful information and data. For 1-(4, 6-dimethyl-2- aminopyrimidine)-3- benzene (base) and its complex, tesed their fluorescency characters, and deduced microstructure.
3. Synthesized four new structural compounds: 2-amino-4, 6-dimethylpyrimidine reacted with benzamides, benzsulfamides N-(4, 6-dimethylpyrimidin-2-yl) benzamide, 4-chloro-N-(4, 6-dimethylpyrimidin-2-yl) benzamide. The conditions of their synthesis were explorated. EA, IR and UV were used for structural characterization.
4. Synthesized three new Schiff base structures, two urea nitrogen and benzene compounds, and got their crystal structure, carried out a structural analysis. In addition, descriped the crystal structure of benzoic acid, using the quantum chemical calculation of their nature to peculate the corresponding projections.
一、设计合成了六种结构新颖的嘧啶类化合物,得到了三种新物质的晶体结构,并通过元素分析、红外光谱、紫外光谱、核磁共振波谱等手段进行了结构表征。对其中具有共晶结构的2-羧基苯甲酸-2-氨基-4,6-二甲基嘧啶和苯甲酸-4,6-二甲基-2-氨基嘧啶采用量子化学计算方法,结合其单晶结构,用CASTEP计算模块进行了几何构型、能带结构、态密度和光学性质等方面的性能计算,并将理论计算结果与实验结果进行了对比,为这些化合物的进一步研究提供了有益的微观结构信息。对化合物的荧光性质、热稳定性能进行测定,揭示了其微观结构对宏观性质的影响。
二、利用所合成的2-氨基-4,6-二甲基嘧啶、2-巯基-4,6-二甲基嘧啶、2-氨基-4-甲基-6-苯基嘧啶、1-(4,6-二甲基-2-氨基嘧啶)-3-苯(基)硫脲等嘧啶衍生物分别与Co、Fe、Cu、Zn、Ni等过渡族金属盐反应,得到了一系列金属配合物。
采用IR、UV、NMR等手段做了表征,并用饱和法推断了几种配合物的结构,为扩大其应用范围提供了有用的信息和数据。对1-(4,6-二甲基-2-氨基嘧啶)-3-苯(基)硫脲嘧啶及其配合物的荧光性质进行了测定,从其荧光的变化推断其微观结构信息。
三、利用所合成的2-氨基-4,6二甲基嘧啶做反应物分别与新制备的苯甲酰氯、苯磺酰氯、4-氯-N-(4,6二甲基嘧啶基)苯甲酰氯、4,6-二甲基-N-甲苯磺酰氯合成了四种新结构的酰胺化合物。对其合成条件进行了探索讨论,并使用元素分析、红外和核磁共振波谱进行分析。
四、合成了三种新结构的席夫碱、二氮烯和苯脲化合物,培养单晶并进行了结构解析。此外,还对苯甲酸的晶体结构做了相应描述,通过量子化学计算程序对其性质进行理论计算。
In this paper, we have designed and synthesized a series of pyrimidine compounds, tested their structure, and explored their characteristics using quantum chemical calculation. They provide helpful information for the further studies on these compounds.
1. We synthesed six novel structural pyrimidine compounds and got three new crystal structures. EA, IR, UV, NMR spectroscopy have been used to characterize the compounds. 2-hydroxybenzoic acid-2-amino-4, 6-dimethylpyrimidine and benzoic acid-2-amino-4, 6-dimethylpyrimidine with co-srystal structure were calculated by quantum chemical calculation using CASTEP method, the energy band structure, density of states and spectral properties of them were analyzed. The theory calculated and experimental results were compared for further study of these compounds provided useful information of the micro-structure.
2. Using 2-amino-4, 6-dimethylpyrimidine, 2-thiol -4, 6-dimethylpyrimidine, 4-methyl-6-phenylpyrimidin-2-amine and 1-(4, 6-dimethyl-2-aminopyrimidine)-3- benzene (base) reacted with transitional metal synthesizing a series of metal complexes. Analyzing employed IR、UV、NMR methods,concluding microstructure with saturation way, to expand the scope of application of these compounds and to provide useful information and data. For 1-(4, 6-dimethyl-2- aminopyrimidine)-3- benzene (base) and its complex, tesed their fluorescency characters, and deduced microstructure.
3. Synthesized four new structural compounds: 2-amino-4, 6-dimethylpyrimidine reacted with benzamides, benzsulfamides N-(4, 6-dimethylpyrimidin-2-yl) benzamide, 4-chloro-N-(4, 6-dimethylpyrimidin-2-yl) benzamide. The conditions of their synthesis were explorated. EA, IR and UV were used for structural characterization.
4. Synthesized three new Schiff base structures, two urea nitrogen and benzene compounds, and got their crystal structure, carried out a structural analysis. In addition, descriped the crystal structure of benzoic acid, using the quantum chemical calculation of their nature to peculate the corresponding projections.
引文
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