Applied Chemistry Division, Applied Science Department, University of Technology-UOT, Baghdad 10001, Iraq.
Molecules. 2012 Aug 30;17(9):10377-89. doi: 10.3390/molecules170910377.
A series of pyranopyrazoles, namely, 7-(2-aminoethyl)-3,4-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one (2), (Z)-3,4-dimethyl-1-(4-((4-nitrobenzylidene)amino)phenyl)pyrano[2,3-c]pyrazol-6(1H)-one (5), 1-(4-(3,4-dimethyl-6-oxopyrano[2,3-c]pyrazol-1(6H)-yl)phenyl)-3-(naphthalen-1-yl)urea (6), (Z)-ethyl 4-((3,4-dimethyl-6-oxo-1,6-dihydropyrano[2,3-c]pyrazol-5-yl)diazenyl)benzoate (8) and 3,4-dimethyl-N-(naphthalen-1-yl)-6-oxopyrano[2,3-c]pyrazole-1(6H)-carboxamide (9) were synthesized and characterized by means of their UV-VIS, FT-IR, ¹H-NMR and ¹³C-NMR spectral data. Density Functional Theory calculations of the synthesized pyranopyrazoles were performed using molecular structures with optimized geometries. Molecular orbital calculations have provided detail description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.
一系列吡喃并吡唑类化合物，即 7-(2-氨基乙基)-3,4-二甲基-1-苯基-1H-吡唑并[3,4-b]吡啶-6(7H)-酮（2）、(Z)-3,4-二甲基-1-(4-((4-亚硝基苄基)氨基)苯基)吡喃并[2,3-c]吡唑-6(1H)-酮（5）、1-(4-(3,4-二甲基-6-氧代吡喃并[2,3-c]吡唑-1(6H)-基)苯基)-3-(萘-1-基)脲（6）、(Z)-乙酯 4-((3,4-二甲基-6-氧代-1,6-二氢吡喃并[2,3-c]吡唑-5-基)重氮基)苯甲酸酯（8）和 3,4-二甲基-N-(萘-1-基)-6-氧代吡喃并[2,3-c]吡唑-1(6H)-甲酰胺（9）被合成并通过它们的 UV-VIS、FT-IR、1H-NMR 和 13C-NMR 光谱数据进行了表征。使用优化几何结构的分子结构对合成的吡喃并吡唑进行了密度泛函理论计算。分子轨道计算提供了轨道的详细描述，包括轨道的空间特征、节点模式以及各个原子的贡献。
