期刊
MOLECULES
卷 18, 期 1, 页码 877-893出版社
MDPI AG
DOI: 10.3390/molecules18010877
关键词
4-aminoantipyrine derivatives; X-ray structure determination; IR spectroscopy; DFT calculations; electronic structure properties
资金
- Project of Food Fast Detection Technology [BM2012026]
- Twelfth Five Year Plan of China [2012BAK17B09]
Three compounds derived from 4-aminoantipyrine (AA) were synthesized and their structures confirmed by melting point, elemental analysis, FT-IR, and H-1-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.
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