biostudies-literatureWieczorkiewicz PAWarsaw University of TechnologyMultidisciplinary Digital Publishing Institute (Switzerland)7240https://www.ebi.ac.uk/biostudies/studies/S-EPMC9656941biostudies-literatureUnknown27(21)The influence of solvents on intramolecular interactions in 5- or 6-substituted nitro and amino derivatives of six tautomeric forms of uracil was investigated. For this purpose, the density functional theory (B97-D3/aug-cc-pVDZ) calculations were performed in ten environments (1 > ε > 109) using the polarizable continuum model (PCM) of solvation. The substituents were characterized by electronic (charge of the substituent active region, cSAR) and geometric parameters. Intramolecular interactions between non-covalently bonded atoms were investigated using the theory of atoms in molecules (AIM) and the non-covalent interaction index (NCI) method, which allowed discussion of possible interactions between the substituents and N/NH endocyclic as well as =O/-OH exocyclic groups. The nitro Molecules (Basel, Switzerland)Intramolecular Interactions in Derivatives of Uracil Tautomers.PMC9656941APCFinancial supportWieczorkiewicz PASzatylowicz HKrygowski TMfalseIntramolecular Interactions in Derivatives of Uracil Tautomers.The influence of solvents on intramolecular interactions in 5- or 6-substituted nitro and amino derivatives of six tautomeric forms of uracil was investigated. For this purpose, the density functional theory (B97-D3/aug-cc-pVDZ) calculations were performed in ten environments (1 > ε > 109) using the polarizable continuum model (PCM) of solvation. The substituents were characterized by electronic (charge of the substituent active region, cSAR) and geometric parameters. Intramolecular interactions between non-covalently bonded atoms were investigated using the theory of atoms in molecules (AIM) and the non-covalent interaction index (NCI) method, which allowed discussion of possible interactions between the substituents and N/NH endocyclic as well as =O/-OH exocyclic groups. The nitro 2022-01-01T00:00:00Z2022 Oct2025-04-22T19:07:11.055Z2025-04-06T02:38:47.016ZS-EPMC96569413636406610.3390/molecules27217240