引用本文:
魏赞斌, 王金池, 江霞, 李颖茜, 陈广慧, 解庆范. 2,4-二羟基苯乙酮缩异烟酰腙的实验和DFT理论研究:合成、晶体结构和性质及量化计算[J]. 应用化学,
2015, 32(9): 1014-1021.
doi:
10.11944/j.issn.1000-0518.2015.09.150014
Citation: WEI Zanbin, WANG Jinchi, JIANG Xia, LI Yingqian, CHEN Guanghui, XIE Qingfan. Experimental and DFT Studies of Pyridine-4-carboxylic Acid (2,4-dihydroxy-phenylethylidene)-hydrazide Schiff Base:Synthesis,Crystal Structure,Properties and Quantum Chemistry Calculation[J]. Chinese Journal of Applied Chemistry, 2015, 32(9): 1014-1021. doi: 10.11944/j.issn.1000-0518.2015.09.150014
Citation: WEI Zanbin, WANG Jinchi, JIANG Xia, LI Yingqian, CHEN Guanghui, XIE Qingfan. Experimental and DFT Studies of Pyridine-4-carboxylic Acid (2,4-dihydroxy-phenylethylidene)-hydrazide Schiff Base:Synthesis,Crystal Structure,Properties and Quantum Chemistry Calculation[J]. Chinese Journal of Applied Chemistry, 2015, 32(9): 1014-1021. doi: 10.11944/j.issn.1000-0518.2015.09.150014
2,4-二羟基苯乙酮缩异烟酰腙的实验和DFT理论研究:合成、晶体结构和性质及量化计算
摘要:
合成了一种酰腙类Schiff碱2,4-二羟基苯乙酮缩异烟酰腙(C14H13N3O3,H2L),经元素分析、红外光谱、紫外光谱、荧光光谱和热重分析等技术手段进行了表征。用X射线单晶衍射测定了它的晶体结构,该晶体属单斜晶系,C2/c空间群,晶胞参数a=2.0102(2) nm,b=0.75891(8) nm,c=1.9530(2) nm,α=90°,β=111.481(12)°,γ=90°,V=2.7725(5) nm3,Z=4,Dc=1.4292 g/cm3,R1=0.0422,wR2=0.1113,F (000)=1256。同时进行了量子化学计算研究。使用Gaussian09量子化学程序包,在密度泛函理论(DFT)的B3LYP/6-31G (d)水平,对化合物的分子结构进行全参数优化计算,获得了热力学参数和几何结构参数,对分子的总能量及前线分子轨道、Mulliken电荷分布进行了分析讨论;同时,用TD-DEF方法计算了化合物的电子吸收光谱和荧光发射光谱。
English
Experimental and DFT Studies of Pyridine-4-carboxylic Acid (2,4-dihydroxy-phenylethylidene)-hydrazide Schiff Base:Synthesis,Crystal Structure,Properties and Quantum Chemistry Calculation
Abstract:
A hydrazone-type Schiff base pyridine-4-carboxylic acid (2,4-dihydroxy-phenylethylidene)-hydrazide (H2L) was synthesized and characterized by elemental analysis,IR,UV,FL spectra,TGA and X-ray diffraction single crystal analysis which result showed that the crystal of HL·1.5 H2O belongs to the monoclinic system,space group C2/c with cell parameters a=2.0102(2) nm,b=0.75891(8) nm,c=1.9530(2) nm,β=111.481(12)°,V=2.7725(5) nm3,Z=4,Dc=1.4292 g/cm3,R1=0.0422,wR2=0.1113,F (000)=1256.The compound formed 3-D supermolecule via intermolecular hydrogen bondings.The quantum chemical calculation was performed by means of Gaussian 09 program at B3 LYP/6-31G (d) basis set.After optimization of molecular geometry,some important thermodynamic parameters and structural parameters were obtained.The molecular dipole moment,C=N Wiberg bond order,Mulliken charge population and frontier molecular orbital energy have been analyzed and discussed.TD-DFT method is used to calculate the absorption and fluorescence spectra of the compound.CCDC 994067.
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