From Blue to Green Photoluminescence: Design, Synthesis, and DFT Calculations of Heterocyclic Compounds Containing Chromenothienopyrimidine Moiety

• DOI: 10.1002/ajoc.202100801
• Publication Date: 2022-01-21T13:07:51Z
• Authors: Mahmoud S. Tolba; Ahmed F. Al‐Hossainy; Adel M. Kamal Eldean; Osama Younis
• Keywords: Moiety; Derivative (finance)

Abstract Incorporating coumarin nuclei into other heterocyclic scaffolds such as thienopyrimidine can significantly increase the photophysical and biological efficiency. Accordingly, we describe in this manuscript synthesis of new derivatives containing combined pyrimidine to maximize application benefit target compounds. All synthesized were thoroughly characterized using spectral analyses FT‐IR, NMR, mass spectroscopy. The properties four compounds solution investigated, where substitutions had a significant effect even when molecule conjugation was not included. Although having similar luminescent cores, two analog showed different emission colors, blue green. Uncommonly, one derivative shift after aggregation. DFT simulations that adding terminal group alter electronic structure or molecular packing which affected directly luminescence behavior.