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

doi:10.11944/j.issn.1000-0518.2015.09.150014

Chinese Journal of Applied Chemistry ›› 2015, Vol. 32 ›› Issue (9): 1014-1021.DOI: 10.11944/j.issn.1000-0518.2015.09.150014

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

WEI Zanbin^a,WANG Jinchi^b,JIANG Xia^c,LI Yingqian^b,CHEN Guanghui^c,XIE Qingfan^b^*()

^aCollege of Chemistry & Chemical Engineering, Xiamen University,Xiamen,Fujian 361005,China
^bCollege of Chemistry & Life Science,Quanzhou Normal University,Quanzhou,Fujian 362000,China
^cDepartment of Chemistry,Faculty of Science,Shantou University,Shantou,Guangdong 515063,China

Received:2015-01-14 Accepted:2015-04-17 Published:2015-08-31 Online:2015-08-31
Contact: XIE Qingfan
Supported by:
Supported by the Key Project of Fujian Provincial Department of Education(No.JA14261), the National Training Programs of Innovation and Entrepreneurship for Undergraduates(No.201410399017)

Abstract

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·1.5H₂O 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 B3LYP/6-31G(d) basis set.After optimization of molecular geometry, some important thermodynamic parameters and structural parameters were obtained. The molecular dipole moment, 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.

Key words: isonicotinoyl hydrazone, crystal structure, quantum chemistry calculation, spectra properties, thermostability

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.

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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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