Molecules 2013, 18(1), 877-893; doi:10.3390/molecules18010877
Article

Synthesis, Crystal Structure, Vibration Spectral, and DFT Studies of 4-Aminoantipyrine and Its Derivatives

1 College of Biotechnology and Pharmaceutical Engineering, Nanjing University of Technology, Nanjing 210009, China 2 College of Food Science and Light Industry, Nanjing University of Technology, Nanjing 210009, China 3 Department of Chemical and Pharmaceutical Engineering, Southeast University ChengXian College, Nanjing 210088, China 4 College of Science, Nanjing University of Technology, Nanjing 210009, China
* Authors to whom correspondence should be addressed.
Received: 26 November 2012; in revised form: 2 January 2013 / Accepted: 5 January 2013 / Published: 11 January 2013
(This article belongs to the Section Molecular Diversity)
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Abstract: Three compounds derived from 4-aminoantipyrine (AA) were synthesized and their structures confirmed by melting point, elemental analysis, FT-IR, and 1H-NMR. The molecular structures of the four compounds were characterized by single-crystal X-ray diffraction and calculated by using the density functional theory (DFT) method with 6-31G (d) basis set. The calculated molecular geometries and the vibration frequencies of the AA derivatives in the ground state have been compared with the experimental data. The results show that the optimized geometries can reproduce well the crystal structural parameters, and the theoretical vibration frequencies show good agreement with the experimental data, although the experimental data are different from the theoretical ones due to the intermolecular forces. Besides, the molecular electrostatic potential (MEP) and the frontier molecular orbital (FMO) analysis of the compounds were investigated by theoretical calculations.
Keywords: 4-aminoantipyrine derivatives; X-ray structure determination; IR spectroscopy; DFT calculations; electronic structure properties

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MDPI and ACS Style

Li, Y.; Liu, Y.; Wang, H.; Xiong, X.; Wei, P.; Li, F. Synthesis, Crystal Structure, Vibration Spectral, and DFT Studies of 4-Aminoantipyrine and Its Derivatives. Molecules 2013, 18, 877-893.

AMA Style

Li Y, Liu Y, Wang H, Xiong X, Wei P, Li F. Synthesis, Crystal Structure, Vibration Spectral, and DFT Studies of 4-Aminoantipyrine and Its Derivatives. Molecules. 2013; 18(1):877-893.

Chicago/Turabian Style

Li, Yi; Liu, Yuanyuan; Wang, Haowei; Xiong, Xiaohui; Wei, Ping; Li, Fangshi. 2013. "Synthesis, Crystal Structure, Vibration Spectral, and DFT Studies of 4-Aminoantipyrine and Its Derivatives." Molecules 18, no. 1: 877-893.

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