College of Biotechnology and Pharmaceutical Engineering, Nanjing University of Technology, Nanjing 210009, China.
Molecules. 2013 Jan 11;18(1):877-93. doi: 10.3390/molecules18010877.
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.
三种源自 4-氨基安替比林 (AA) 的化合物被合成，并通过熔点、元素分析、FT-IR 和 1H-NMR 确定了其结构。通过单晶 X 射线衍射对四个化合物的分子结构进行了表征，并使用密度泛函理论 (DFT) 方法和 6-31G(d)基组进行了计算。计算了 AA 衍生物在基态下的分子几何形状和振动频率，并与实验数据进行了比较。结果表明，优化的几何形状可以很好地再现晶体结构参数，理论振动频率与实验数据吻合较好，尽管由于分子间力的存在，实验数据与理论数据有所不同。此外，还通过理论计算研究了化合物的分子静电势 (MEP) 和前沿分子轨道 (FMO) 分析。
