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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 shu

Experimental and DFT Studies of Pyridine-4-carboxylic Acid (2,4-dihydroxy-phenylethylidene)-hydrazide Schiff Base:Synthesis,Crystal Structure,Properties and Quantum Chemistry Calculation

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a College of Chemistry & Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China;
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b College of Chemistry & Life Science, Quanzhou Normal University, Quanzhou, Fujian 362000, China;
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c Department of Chemistry, Faculty of Science, Shantou University, Shantou, Guangdong 515063, China

Corresponding author: XIE Qingfan,
Received Date: 14 January 2015
Available Online: 10 March 2015
Fund Project: 福建省教育厅A类重点项目(JA14261) (JA14261)国家级大学生创新创业训练计划项目(201410399017) (201410399017)

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,D_c=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.
- isonicotinoyl hydrazone,
- crystal structure,
- quantum chemistry calculation,
- spectra properties,
- thermostability
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