含氮杂环配体、配合物和超分子化合物的合成、结构及量子化学理论研究
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摘要
利用双硫腙分别在最佳反应条件下合成了四唑-5-硫酮的2,3-二取代物及[1,3,4]-噻二唑-2-硫酮的3,5-二取代物。这两种新的合成方法无需高温高压,产率高,重现性好,产物后处理简单,从而使得它们有了非常好的工业化应用前景。
对合成的4种四唑-5-硫酮-2,3-二取代物进行了元素分析、红外光谱和紫外光谱等表征,得到了其中两种化合物的晶体结构。运用密度泛函方法,研究了上述一系列四唑-5-硫酮-2,3-二取代物的优化几何构型、原子电荷分布、振动频率、电子光谱、自然键轨道分析及热力学性质,比较了不同取代基对物质性质的影响,并与相应的实验结果进行了对比;对部分化合物还计算了二阶非线性光学系数。这为四唑-5-硫酮-2,3-二取代物的进一步研究提供了大量详实可靠的基础数据。
使用Hartree-Fock、密度泛函B3LYP及MP2三种方法,在多种基组水平下,进一步研究了2,3-二苯基-四唑-5硫酮的原子电荷分布,提出了新型的2,3-二苯基-四唑-5硫酮共轭杂化结构,即四唑环及环外硫原子均带有负电荷,正电荷分布于两个苯环上。此种新结构不同于Ogilvie等人提出的关于2,3-二苯基.四唑-5硫酮的旧结构。用新结构解释了2,3-二苯基-四唑-5-硫酮的物理和化学性质,指出2,3-二苯基-四唑-5硫酮发生质子化反应的新点位,即质子化反应不仅可以发生在环外硫原子上,还可以发生在四唑环中具有负电荷的氮原子上。
对合成的3种[1,3,4]-噻二唑-2-硫酮-3,5-二取代物,用元素分析、红外光谱和紫外光谱等方法进行了表征,同时得到了其中两种化合物的晶体结构。用密度泛函B3LYP方法研究了上述3种化合物的优化几何构型、原子电荷分布、振动频率、电子光谱及热力学性质,并与相应的实验结果进行了对比,为此类化合物的研究提供了有益的参考。
合成了3个含氮配体的过渡金属配合物,得到了其中两种化合物的晶体结构。在B3LYP/LANL2DZ水平上研究了四水合二异烟酸锌(Ⅱ)的几何构型、电荷转移、热分解过程中键的断裂顺序及其热力学函数信息,这不仅丰富了配位化学的研究方法,也丰富了配合物的研究内容。
采用密度泛函B3LYP方法,首先对所设计的超分子化合物进行计算,得到它们的热力学函数值,判断出该超分子化合物形成的可能性,然后在此基础上采用动力学方法,通过控制反应物的浓度、反应时的温度、寻找催化剂等方法,实验合成出相应的的超分子。这种方法提高了实验成功的可能性,节省物力,财力和人力,是一种合成新型超分子材料的有效方法。
使用量子化学方法探讨了通过氢键形成的超分子二聚体和三聚体中相互作用的本质,推算了氢键键能值,特别是推算出由单体形成二聚体及三聚体过程的转折温度,拓展了氢键形成超分子化合物的研究空间和范围。
A series of 2,3-disubstituted-tetrazole-5-thiones and 3,5-disubstituted-[1,3,4]-thiadiazole-2-thiones were synthesized by using dithizone under the best suitable reaction conditions. These two new synthetic methods feature high yield, good repeatability and easy work-up,which make them promising in industry applications.Four synthesized 2,3-disubstituted-tetrazole-5-thiones were characterized by elemental analysis, IR spectra and UV-spectra and crystal structures for the two compounds of them were also obtained. Density Functional Theory (DFT) method calculations of the optimized structure, atomic charge distributions, vibrational frequencies, electronic spectra, natural bond orbital and thermodynamic functions for the four compounds were performed and compared with their corresponding experimental results. The calculations of the second order optical nonlinearity were also carried out. All the theoretical data provid helpful information for the further studies on 2,3-disubstituted-tetrazole-5-thiones.For 2,3-diphenyl-tetrazole-5-thione, the further investigations about Mulliken and Natural populations analysis (NPA) atomic charge distributions were carried on by Hartree-Fock, DFT-B3LYP and MP2 methods using 6-31G~* 6-311G~(**) and 6-31+G~* basis sets, respectively. According to the calculated results, a new atomic charge distributions of 2,3-diphenyl-tetrazole-5-thione was proposed with the sulfur atom and tetrazole ring having negative charges and the two phenyl-rings havingpositive charges. This new resonance hybrid structure was different from the one proposed by Ogilvie et al. in 1937. Based on the new structure, physical and chemical properties of 2,3-diphenyp-tetrazole-5-thione was explained logically and protonation of 2,3-diphenyp-tetrazole-5-thione should take place not only on the S atom, but also on the N atoms having negative charges.Three synthesized 3,5-disubstituted-[1,3,4]-thiadizole-2-thiones were characterized by elemental analysis, IR spectra and UV-spectra and crystal structures for the two compounds of them were also obtained. Density Functional Theory (DFT) method calculations of the optimized structure, atomic charge distributions, vibrational frequencies, electronic spectra, natural bond orbital and thermodynamic functions for the three compounds were studied and compared with their corresponding experimental results, which were halpful for the furhter study on 3,5-disubstituted-[1,3,4]-thiadizole-2-thiones.Three metal coordination complexes with lignads containing N atom were
对合成的4种四唑-5-硫酮-2,3-二取代物进行了元素分析、红外光谱和紫外光谱等表征,得到了其中两种化合物的晶体结构。运用密度泛函方法,研究了上述一系列四唑-5-硫酮-2,3-二取代物的优化几何构型、原子电荷分布、振动频率、电子光谱、自然键轨道分析及热力学性质,比较了不同取代基对物质性质的影响,并与相应的实验结果进行了对比;对部分化合物还计算了二阶非线性光学系数。这为四唑-5-硫酮-2,3-二取代物的进一步研究提供了大量详实可靠的基础数据。
使用Hartree-Fock、密度泛函B3LYP及MP2三种方法,在多种基组水平下,进一步研究了2,3-二苯基-四唑-5硫酮的原子电荷分布,提出了新型的2,3-二苯基-四唑-5硫酮共轭杂化结构,即四唑环及环外硫原子均带有负电荷,正电荷分布于两个苯环上。此种新结构不同于Ogilvie等人提出的关于2,3-二苯基.四唑-5硫酮的旧结构。用新结构解释了2,3-二苯基-四唑-5-硫酮的物理和化学性质,指出2,3-二苯基-四唑-5硫酮发生质子化反应的新点位,即质子化反应不仅可以发生在环外硫原子上,还可以发生在四唑环中具有负电荷的氮原子上。
对合成的3种[1,3,4]-噻二唑-2-硫酮-3,5-二取代物,用元素分析、红外光谱和紫外光谱等方法进行了表征,同时得到了其中两种化合物的晶体结构。用密度泛函B3LYP方法研究了上述3种化合物的优化几何构型、原子电荷分布、振动频率、电子光谱及热力学性质,并与相应的实验结果进行了对比,为此类化合物的研究提供了有益的参考。
合成了3个含氮配体的过渡金属配合物,得到了其中两种化合物的晶体结构。在B3LYP/LANL2DZ水平上研究了四水合二异烟酸锌(Ⅱ)的几何构型、电荷转移、热分解过程中键的断裂顺序及其热力学函数信息,这不仅丰富了配位化学的研究方法,也丰富了配合物的研究内容。
采用密度泛函B3LYP方法,首先对所设计的超分子化合物进行计算,得到它们的热力学函数值,判断出该超分子化合物形成的可能性,然后在此基础上采用动力学方法,通过控制反应物的浓度、反应时的温度、寻找催化剂等方法,实验合成出相应的的超分子。这种方法提高了实验成功的可能性,节省物力,财力和人力,是一种合成新型超分子材料的有效方法。
使用量子化学方法探讨了通过氢键形成的超分子二聚体和三聚体中相互作用的本质,推算了氢键键能值,特别是推算出由单体形成二聚体及三聚体过程的转折温度,拓展了氢键形成超分子化合物的研究空间和范围。
A series of 2,3-disubstituted-tetrazole-5-thiones and 3,5-disubstituted-[1,3,4]-thiadiazole-2-thiones were synthesized by using dithizone under the best suitable reaction conditions. These two new synthetic methods feature high yield, good repeatability and easy work-up,which make them promising in industry applications.Four synthesized 2,3-disubstituted-tetrazole-5-thiones were characterized by elemental analysis, IR spectra and UV-spectra and crystal structures for the two compounds of them were also obtained. Density Functional Theory (DFT) method calculations of the optimized structure, atomic charge distributions, vibrational frequencies, electronic spectra, natural bond orbital and thermodynamic functions for the four compounds were performed and compared with their corresponding experimental results. The calculations of the second order optical nonlinearity were also carried out. All the theoretical data provid helpful information for the further studies on 2,3-disubstituted-tetrazole-5-thiones.For 2,3-diphenyl-tetrazole-5-thione, the further investigations about Mulliken and Natural populations analysis (NPA) atomic charge distributions were carried on by Hartree-Fock, DFT-B3LYP and MP2 methods using 6-31G~* 6-311G~(**) and 6-31+G~* basis sets, respectively. According to the calculated results, a new atomic charge distributions of 2,3-diphenyl-tetrazole-5-thione was proposed with the sulfur atom and tetrazole ring having negative charges and the two phenyl-rings havingpositive charges. This new resonance hybrid structure was different from the one proposed by Ogilvie et al. in 1937. Based on the new structure, physical and chemical properties of 2,3-diphenyp-tetrazole-5-thione was explained logically and protonation of 2,3-diphenyp-tetrazole-5-thione should take place not only on the S atom, but also on the N atoms having negative charges.Three synthesized 3,5-disubstituted-[1,3,4]-thiadizole-2-thiones were characterized by elemental analysis, IR spectra and UV-spectra and crystal structures for the two compounds of them were also obtained. Density Functional Theory (DFT) method calculations of the optimized structure, atomic charge distributions, vibrational frequencies, electronic spectra, natural bond orbital and thermodynamic functions for the three compounds were studied and compared with their corresponding experimental results, which were halpful for the furhter study on 3,5-disubstituted-[1,3,4]-thiadizole-2-thiones.Three metal coordination complexes with lignads containing N atom were
引文
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