1-Ethyluracil, a New Scaffold for Preparing Multicomponent Forms: Synthesis, Characterization, and Computational Studies

In this work, we describe the successful preparation of a series cocrystals modified nucleobase 1-ethyluracil with different coformers in 1:1 or 2:1 (nucleobase:coformer) ratio including urea (URE) some compounds containing carboxylic and hydroxyl groups such as l-malic acid (MAL), l-tartaric (TAR), 2-hydroxybenzoic (SAL), 4-hydroxybenzoic (4HB), 2,4-dihydroxybenzoic (DHB). The influence substituent on alkyl chain for 1·TAR 1·SAL phenyl ring 1·SAL, 1·4HB, 1·DHB multicomponent solids was studied. All were characterized by powder X-ray diffraction, FT-IR, thermal methods. Moreover, those whose single-crystal structures could be determined, computational studies also performed to investigate factors that may affect cocrystal formation, recurrent motifs, energies associated H-bonding interactions using DFT calculations combination quantum theory atoms molecules (QTAIM) noncovalent interaction index (NCIplot) tools.