New coumarins, namely (E)-N′-(2-methylbenzylidene)-2-((2-oxo-2H-chromen-4-yl)oxy)acetohydrazide 4, N-(4-oxo-2-(o-tolyl)thiazolidin-3-yl)-2-((2-oxo-2H-chromen-4-yl)oxy)acetamide 5, and N-(4,7-dioxo-2-(o-tolyl)-1,3-oxazepin-3(2H,4H,7H)-yl)-2-((2-oxo-2H-chromen-4-yl)oxy)acetamide 6, were synthesized starting from 4-hydroxycoumarin and methyl bromoacetate. They were characterized by different spectroscopic techniques (FT-IR and NMR) and micro-elemental analysis (CHNS). Density Functional Theory calculations of the synthesized coumarins 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.
Research on Chemical Intermediates – Springer Journals
Published: Sep 7, 2015
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