Chemical Engineering Faculty, University of Kabengassan Malaysia-UKM, Selangor 43000, Malaysia.
Molecules. 2012 May 14;17(5):5713-23. doi: 10.3390/molecules17055713.
Newly synthesized coumarins 4-((5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)-methoxy)-2H-chromen-2-one and 4-((5-(phenylamino)-1,3,4-thiadiazol-2-yl)-methoxy)-2H-chromen-2-one were tested against selected types of fungi and showed significant activities. DFT calculations of the synthesized coumarins were performed using molecular structures with optimized geometries. Molecular orbital calculations provide a detailed description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.
新合成的香豆素 4-((5-巯基-4-苯基-4H-1,2,4-三唑-3-基)-甲氧基)-2H-色烯-2-酮和 4-((5-(苯氨基)-1,3,4-噻二唑-2-基)-甲氧基)-2H-色烯-2-酮对选定类型的真菌进行了测试，表现出显著的活性。使用优化后的几何结构的分子结构对合成香豆素进行了密度泛函理论（DFT）计算。分子轨道计算提供了轨道的详细描述，包括空间特征、节点模式以及各个原子的贡献。
